Title: /th@c82_ipr8_frequencies th@c82_ipr8_freq
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/275
Program: ADF 2013
Author: Roser, Morales
Formula: C 82 Th 1
Calculation type: Single point (Phase gas)
Method(s): DFT ( Becke88 Perdew86 )
VWN
Core Treatment : Frozen Orbital(s)
Symmetry : C(S)
Temperature 298.150000 K
Pressure 1.000000 atm

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge: 0
Multiplicity: 1

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Multipole molecular moments

Quadrupole moment

XX YY ZZ XY XZ YZ
0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000

Timing

Factor
Cpu 0.14
System 0.13
Elapsed 0.28

Input file


JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Multipole molecular moments

Quadrupole moment

XX YY ZZ XY XZ YZ
0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000

Timing

Factor
Cpu 0.32
System 0.14
Elapsed 0.46

Input file


JOB | SCF Converged

Bonding Energy (Summary)

Type Value Units
Electrostatic Energy -876.4482 eV
Kinetic Energy 664.9057 eV
Coulomb (Steric+OrbInt) Energy 214.1163 eV
XC Energy -723.7511 eV
Total Bonding Energy -721.1772 eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)
Sum-of-Fragments: 0.00000446511719
Orthogonalized Fragments: 0.01122808444857
SCF: 0.00457951352202

MOs / SFO gross populations

AllHomo/Lumo range:

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Multipole Derived Atomic Charges

Multipole Derived Atomic Charges (a.u.)

Multipole molecular moments

Quadrupole moment

XX YY ZZ XY XZ YZ
-5.49381636 0.93960013 0.00000000 11.06846373 0.00000000 -5.57464736

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy

Zero-point 13.565395 eV

Thermochemistry

Temp Transl Rotat Vibrat Total
298.15 Entropy (cal.mol-1.K-1): 47.165 39.567 96.756 183.487
Internal Energy (kcal.mol-1): 0.889 0.889 331.550 333.327
Constant Volume Heat Capacity (cal.mol-1.K-1): 2.981 2.981 165.400 171.362
G (kJ.mol-1 // kcal.mol-1) -68414.8 // -16351.5

Timing

Factor
Cpu 54273.58
System 180.95
Elapsed 54650.66

Input file



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