GENERAL INFO

Program: TURBOMOLE 6.6
Formula: C 6 H 5 F 1 O 1
Calculation type: Geometry optimization
Method(s): DFT (b-p, ri-j, gridsize:m3)

ATOM INFO

Atomic coordinates [Å] (optimized)

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

LOEWDIN charges from total density

Charges resulting from fit to electrostatic potential

Electrostatic moments

Charge
0.000000

Dipole moment

NUC ELEC TOTAL
x 27.936429 -27.167047 0.769381
y 224.835804 -224.560388 0.275415
z -4.049526 4.010010 -0.039516
μ [Debye] 2.0795

Quadrupole moment

NUC ELEC TOTAL
xx 323.012451 -349.095576 -26.083125
yy 1404.441225 -1438.087360 -33.646135
zz 1.887882 -37.507778 -35.619895
xy 302.694739 -299.810635 2.884104
xz -20.524169 20.111779 -0.412391
yz -41.557130 41.390817 -0.166312
1/3 trace -31.783052
Anisotropy 10.078182

Orbitals specifications

Serial 1
Label a
Occupied orbitals 29
Secondary orbitals 93
Number of basis functions 122

Final results

Total energy b-p -406.4131489541 Eh