GENERAL INFO

Title: GeCo4-Evac-b3lyp-hs-pcmb-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/194720
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: H2Co4Ge2O69W18
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 13

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: -11148.5195613 Eh
Zero-point correction 0.272116 Eh
Thermal correction to Energy 0.381609 Eh
Thermal correction to Enthalpy 0.382553 Eh
Thermal correction to Gibbs Free Energy 0.136169 Eh
Sum of electronic and zero-point Energies -11148.247446 Eh
Sum of electronic and thermal Energies -11148.137952 Eh
Sum of electronic and thermal Enthalpies -11148.137008 Eh
Sum of electronic and thermal Free Energies -11148.383392 Eh

Spin

S^2

S**2 before annihilation = 42.0218

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9515 2.4592 -0.1986 5.5321

Quadrupole moment

XX YY ZZ XY XZ YZ
-2272.8411 -1474.9266 -1513.3178 -19.7143 0.9022 -2.3525

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