GENERAL INFO

Title: GeCo4-Eoh-b3lyp-ls-pcmbb-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/194715
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: H3Co4Ge2O70W18
Calculation type: Single point Structure
Method(s): UB3LYP
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: -12 10

Full point group
Full point group C1 NOp 1

Polarizable Continuum Model (PCM)
Model: PCM (using non-symmetric T matrix)
Atomic radii UFF
Solvent Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -11224.2975612 Eh
Zero-point correction 0.288840 Eh
Thermal correction to Energy 0.398577 Eh
Thermal correction to Enthalpy 0.399522 Eh
Thermal correction to Gibbs Free Energy 0.155016 Eh
Sum of electronic and zero-point Energies -11224.008721 Eh
Sum of electronic and thermal Energies -11223.898984 Eh
Sum of electronic and thermal Enthalpies -11223.898040 Eh
Sum of electronic and thermal Free Energies -11224.142545 Eh

Spin

S^2

S**2 before annihilation = 24.7973

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7557 7.8435 -1.1701 8.3955

Quadrupole moment

XX YY ZZ XY XZ YZ
-2232.1291 -1501.3714 -1506.2970 -25.5352 -1.2485 6.2899

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