GENERAL INFO

Title: /Ligand_Substituent_Effects_Polyoxometalates/V6_Ad V6-Ad_pbe1pbe_ADE
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/319112
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 0.879107 Eh
Thermal correction to Energy 0.940218 Eh
Thermal correction to Enthalpy 0.941162 Eh
Thermal correction to Gibbs Free Energy 0.786376 Eh
Sum of electronic and zero-point Energies -8975.522159 Eh
Sum of electronic and thermal Energies -8975.461048 Eh
Sum of electronic and thermal Enthalpies -8975.460104 Eh
Sum of electronic and thermal Free Energies -8975.614890 Eh

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0176 -0.0473 0.1743 0.1814

Quadrupole moment

XX YY ZZ XY XZ YZ
-590.3559 -503.1256 -497.4538 48.9353 44.7343 -3.9320

Report data Creative Commons License
This HTML file Creative Commons License