GENERAL INFO

Title: /Ligand_Substituent_Effects_Polyoxometalates/V6_Cl V6-Cl_pbe1pbe
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/319096
Program: Gaussian 16 ES64L-G16RevC.02
Author: Kawa, Sebastian
Formula: C12H18Cl2N2O21V6
Calculation type: Geometry optimization Minimum
Method(s): RPBE1PBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: -2 1

JOB |

Energies

Energy Value Units
SCF Done: -8740.09104278 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0011 0.0005 0.0006 0.0013

Quadrupole moment

XX YY ZZ XY XZ YZ
-509.1266 -378.9101 -371.0581 1.1665 -10.1153 -4.2033

JOB |

Energies

Energy Value Units
SCF Done: -8740.09104278 Eh
Zero-point correction 0.380742 Eh
Thermal correction to Energy 0.423757 Eh
Thermal correction to Enthalpy 0.424701 Eh
Thermal correction to Gibbs Free Energy 0.308879 Eh
Sum of electronic and zero-point Energies -8739.710300 Eh
Sum of electronic and thermal Energies -8739.667286 Eh
Sum of electronic and thermal Enthalpies -8739.666342 Eh
Sum of electronic and thermal Free Energies -8739.782164 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0011 0.0005 0.0006 0.0013

Quadrupole moment

XX YY ZZ XY XZ YZ
-509.1266 -378.9101 -371.0580 1.1665 -10.1152 -4.2033

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