GENERAL INFO

Title: Sample title
Program: ADF 2010
Author: Test author
Formula: C 25 H 24 I 1 N 2 O 3 Zn 1
Calculation type: Single point TS (Phase gas)
Method(s): DFT ( Becke88 Perdew86 )
VWN
Relativistic Corrections : scalar (ZORA,SAPA)
Core Treatment : Frozen Orbital(s)
Symmetry : NOSYM
Temperature 298.150000 K
Pressure 1.000000 atm

ATOM INFO

Atomic coordinates

MOLECULAR INFO

Charge -1
Multiplicity 1

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Quadrupole Moment (Buckingham convention)

quad-xx 0.00000000
quad-xy 0.00000000
quad-xz 0.00000000
quad-yy 0.00000000
quad-yz 0.00000000
quad-zz 0.00000000

Timing

Factor
Cpu 0.13
System 0.05
Ellapsed 0.30

Input file


JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Quadrupole Moment (Buckingham convention)

quad-xx 0.00000000
quad-xy 0.00000000
quad-xz 0.00000000
quad-yy 0.00000000
quad-yz 0.00000000
quad-zz 0.00000000

Timing

Factor
Cpu 0.23
System 0.06
Ellapsed 0.39

Input file


JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Quadrupole Moment (Buckingham convention)

quad-xx 0.00000000
quad-xy 0.00000000
quad-xz 0.00000000
quad-yy 0.00000000
quad-yz 0.00000000
quad-zz 0.00000000

Timing

Factor
Cpu 0.23
System 0.06
Ellapsed 0.40

Input file


JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Quadrupole Moment (Buckingham convention)

quad-xx 0.00000000
quad-xy 0.00000000
quad-xz 0.00000000
quad-yy 0.00000000
quad-yz 0.00000000
quad-zz 0.00000000

Timing

Factor
Cpu 0.17
System 0.05
Ellapsed 0.32

Input file


JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Quadrupole Moment (Buckingham convention)

quad-xx 0.00000000
quad-xy 0.00000000
quad-xz 0.00000000
quad-yy 0.00000000
quad-yz 0.00000000
quad-zz 0.00000000

Timing

Factor
Cpu 0.19
System 0.05
Ellapsed 0.34

Input file


JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Quadrupole Moment (Buckingham convention)

quad-xx 0.00000000
quad-xy 0.00000000
quad-xz 0.00000000
quad-yy 0.00000000
quad-yz 0.00000000
quad-zz 0.00000000

Timing

Factor
Cpu 0.17
System 0.05
Ellapsed 0.33

Input file


JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -288.3392 eV
Kinetic Energy 317.1893 eV
Coulomb (Steric+OrbInt) Energy -50.6761 eV
XC Energy -325.0803 eV
Total Bonding Energy -346.9064 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000755401346
Orthogonalized Fragments: 0.00266583562560
SCF: 0.00091049697437

MOs / SFO gross populations

AllHomo/Lumo range:

Mulliken Atomic Charges

Multipole Derived Atomic Charges

Multipole Derived Atomic Charges (a.u.)

Quadrupole Moment (Buckingham convention)

quad-xx -33.35532097
quad-xy 12.00515188
quad-xz -13.64597495
quad-yy 13.26753168
quad-yz 16.42820725
quad-zz 20.08778928

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 11.325764 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 45.014 37.465 109.287 191.766
Internal Energy (kcal.mol-1): 0.889 0.889 277.991 279.768
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 109.567 115.528

Timing

Factor
Cpu 40273.77
System 1733.95
Ellapsed 42075.82

Input file