GENERAL INFO

Title: v10-2H-cis
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/2356
Program: Gaussian 16 ES64L-G16RevA.03
Author: Masip, Albert
Formula: H2O28V10
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP - Grimme-D3(BJ)
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: -4 1

Full point group
Full point group C2V NOp 4

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii UFF
Solvent Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -2823.33951708 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 0.0000 0.7019 0.7019

Quadrupole moment

XX YY ZZ XY XZ YZ
-414.9081 -493.8795 -428.0773 -0.0000 -0.0000 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -2823.33951693 Eh
Zero-point correction 0.132608 Eh
Thermal correction to Energy 0.173320 Eh
Thermal correction to Enthalpy 0.174264 Eh
Thermal correction to Gibbs Free Energy 0.068454 Eh
Sum of electronic and zero-point Energies -2823.206909 Eh
Sum of electronic and thermal Energies -2823.166197 Eh
Sum of electronic and thermal Enthalpies -2823.165253 Eh
Sum of electronic and thermal Free Energies -2823.271063 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0000 5.1405 5.1405

Quadrupole moment

XX YY ZZ XY XZ YZ
-401.3018 -514.5113 -432.2543 0.0000 -0.0000 0.0000

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