GENERAL INFO

Title: /Ligand_Substituent_Effects_Polyoxometalates/V6_Ad_isomer V6-Ad_pbe1pbe_ADE
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/319880
Program: Gaussian 16 ES64L-G16RevC.02
Author: Kawa, Sebastian
Formula:
Calculation type: Single point Structure
Method(s): UPBE1PBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity:

JOB |

Energies

Energy Value Units
Zero-point correction 0.877034 Eh
Thermal correction to Energy 0.938493 Eh
Thermal correction to Enthalpy 0.939437 Eh
Thermal correction to Gibbs Free Energy 0.783740 Eh
Sum of electronic and zero-point Energies -8975.553002 Eh
Sum of electronic and thermal Energies -8975.491543 Eh
Sum of electronic and thermal Enthalpies -8975.490598 Eh
Sum of electronic and thermal Free Energies -8975.646296 Eh

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0906 -2.5279 0.2662 4.8161

Quadrupole moment

XX YY ZZ XY XZ YZ
-531.7266 -498.1126 -497.3500 28.5428 18.7705 -1.9330

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