GENERAL INFO

Title: PCo4-Eoh-b3lyp-ls-pcmbb-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/194686
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: H3Co4O70P2W18
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: -10 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: -7757.29576165 Eh
Zero-point correction 0.296132 Eh
Thermal correction to Energy 0.404677 Eh
Thermal correction to Enthalpy 0.405621 Eh
Thermal correction to Gibbs Free Energy 0.162809 Eh
Sum of electronic and zero-point Energies -7756.999630 Eh
Sum of electronic and thermal Energies -7756.891085 Eh
Sum of electronic and thermal Enthalpies -7756.890141 Eh
Sum of electronic and thermal Free Energies -7757.132953 Eh

Spin

S^2

S**2 before annihilation = 24.7765

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1666 6.9052 -1.3025 7.3534

Quadrupole moment

XX YY ZZ XY XZ YZ
-1989.2322 -1393.5091 -1408.7581 -27.3516 -0.6541 6.3424

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