GENERAL INFO

Program: TURBOMOLE 6.4
Formula: C 9 H 10 N 2
Calculation type: Single point Excited state
Method(s): TDHF (RPA)

ATOM INFO

Atomic coordinates [Å]

Atom x y z BASIS SET
TYPE (Primitive) / [Contracted]

MOLECULAR INFO

Symmetry

Symmetry group of the molecule c1
Symmetry operators:
c1(z)
Charge 0
Multiplicity 1

JOB |

Population analysis

MULLIKEN charges from total density

Electrostatic moments

Charge
0.000000

Dipole moment

NUC ELEC TOTAL
x 31.921173 -31.509992 0.411180
y -0.009780 0.009802 0.000022
z 5.981647 -2.936300 3.045346
μ [Debye] 7.8108

Quadrupole moment

NUC ELEC TOTAL
xx 54.274936 -106.130639 -51.855702
yy 317.709519 -360.856040 -43.146521
zz 1670.355768 -1733.319885 -62.964116
xy 0.392842 -0.379402 0.013440
xz 224.647632 -224.874636 -0.227004
yz 0.047643 -0.048898 -0.001255
1/3 trace -52.655447
Anisotropy 17.208923

Orbitals specifications

Serial 1
Label a
Occupied orbitals 39
Secondary orbitals 362
Number of basis functions 401

Final results

Total energy -455.6746875381 Eh

TDHF / TDDFT

Root Spin Total energy (au) ∆E (eV) ∆E (cm-1) nm osc. strength Transition dipole moment
x y z Total
GS singlet -455.674688 0.00 0 0.0000
1a singlet -455.483909 5.19 41871 238.828 3.88E-01 2.35E-01 1.36E-04 1.73 1.74
2a singlet -455.479138 5.32 42918 233.002 3.36E-02 -8.36E-04 -5.08E-01 1.58E-04 5.08E-01
3a singlet -455.439437 6.40 51632 193.680 3.05E-09 -1.12E-04 8.10E-05 -1.59E-05 1.39E-04
4a singlet -455.417308 7.00 56488 177.027 8.38E-01 2.98E-01 3.49E-04 2.18 2.20
5a singlet -455.415344 7.06 56919 175.687 7.08E-06 -4.71E-04 -6.36E-03 -5.00E-04 6.40E-03
6a singlet -455.412827 7.13 57472 173.999 3.87E-01 -6.32E-03 -1.48 1.22E-03 1.48
7a singlet -455.412027 7.15 57647 173.469 5.29E-02 5.44E-01 -1.15E-02 -7.36E-02 5.49E-01
8a singlet -455.404936 7.34 59204 168.909 1.42E-01 1.09E-01 4.50E-05 8.82E-01 8.89E-01
9a singlet -455.389370 7.76 62620 159.693 2.09E-03 9.86E-02 -1.04E-03 -3.54E-02 1.04E-01
10a singlet -455.380537 8.00 64559 154.898 7.61E-06 -1.29E-05 -6.22E-03 1.39E-04 6.23E-03
11a singlet -455.371512 8.25 66539 150.287 2.23E-03 -1.04E-01 -1.92E-04 1.10E-02 1.05E-01
12a singlet -455.358924 8.59 69302 144.296 2.03E-03 -9.79E-02 1.11E-03 9.14E-03 9.84E-02

eVcm-1nm

Bandwidth:

min X:

max X:

Dominant contributions

1 singlet a∆E (eV): 5.19Osc. strength : 3.88E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
39a -8.14 40a 2.56 81.8
38a -9.82 41a 2.87 10.2


2 singlet a∆E (eV): 5.32Osc. strength : 3.36E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
39a -8.14 41a 2.87 76.7
38a -9.82 40a 2.56 19.3


3 singlet a∆E (eV): 6.40Osc. strength : 3.05E-09

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
39a -8.14 48a 5.64 21.0
37a -11.32 48a 5.64 16.4
35a -13.08 48a 5.64 13.4
36a -12.25 40a 2.56 8.9
39a -8.14 46a 4.91 4.8
36a -12.25 55a 6.76 4.0
37a -11.32 46a 4.91 3.2
37a -11.32 54a 6.68 3.1
39a -8.14 54a 6.68 3.0
35a -13.08 54a 6.68 2.9


4 singlet a∆E (eV): 7.00Osc. strength : 8.38E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
38a -9.82 41a 2.87 80.3
39a -8.14 40a 2.56 9.0
35a -13.08 40a 2.56 1.3


5 singlet a∆E (eV): 7.06Osc. strength : 7.08E-06

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
36a -12.25 40a 2.56 50.5
36a -12.25 55a 6.76 19.8
39a -8.14 48a 5.64 5.8
36a -12.25 56a 6.91 5.5
37a -11.32 48a 5.64 2.9
36a -12.25 67a 11.07 1.5
35a -13.08 48a 5.64 1.5
39a -8.14 46a 4.91 1.4
36a -12.25 64a 9.74 1.2


6 singlet a∆E (eV): 7.13Osc. strength : 3.87E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
38a -9.82 40a 2.56 77.0
39a -8.14 41a 2.87 19.9


7 singlet a∆E (eV): 7.15Osc. strength : 5.29E-02

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
39a -8.14 42a 3.29 81.8
39a -8.14 47a 4.97 4.1
37a -11.32 42a 3.29 3.9
39a -8.14 45a 4.63 2.3


8 singlet a∆E (eV): 7.34Osc. strength : 1.42E-01

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
37a -11.32 40a 2.56 27.0
36a -12.25 48a 5.64 19.5
35a -13.08 40a 2.56 8.9
39a -8.14 55a 6.76 8.7
35a -13.08 55a 6.76 4.2
39a -8.14 40a 2.56 4.1
36a -12.25 54a 6.68 3.8
36a -12.25 46a 4.91 3.6
36a -12.25 52a 6.33 3.0
39a -8.14 56a 6.91 2.2


9 singlet a∆E (eV): 7.76Osc. strength : 2.09E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
39a -8.14 44a 4.15 64.5
39a -8.14 47a 4.97 16.7
37a -11.32 47a 4.97 4.0
39a -8.14 45a 4.63 3.4
39a -8.14 49a 5.82 1.5


10 singlet a∆E (eV): 8.00Osc. strength : 7.61E-06

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
39a -8.14 43a 3.98 68.2
38a -9.82 42a 3.29 13.2
38a -9.82 44a 4.15 5.0
37a -11.32 43a 3.98 3.1
39a -8.14 46a 4.91 1.9


11 singlet a∆E (eV): 8.25Osc. strength : 2.23E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
39a -8.14 47a 4.97 56.6
39a -8.14 44a 4.15 11.6
39a -8.14 45a 4.63 7.3
37a -11.32 44a 4.15 5.5
37a -11.32 49a 5.82 3.1
39a -8.14 42a 3.29 2.1
37a -11.32 42a 3.29 2.0
38a -9.82 43a 3.98 1.8


12 singlet a∆E (eV): 8.59Osc. strength : 2.03E-03

occ. orbital energy / eV virt. orbital energy / eV |coeff.|^2*100
39a -8.14 45a 4.63 64.2
37a -11.32 45a 4.63 8.7
39a -8.14 44a 4.15 6.0
39a -8.14 49a 5.82 4.3
39a -8.14 57a 7.00 3.2
39a -8.14 42a 3.29 2.7
39a -8.14 47a 4.97 2.5