GENERAL INFO

Title: /Ligand_Substituent_Effects_Polyoxometalates/V6_Cl V6-Cl_pbe1pbe_ADE
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/319102
Program: Gaussian 16 ES64L-G16RevC.02
Author: Kawa, Sebastian
Formula: C12H18Cl2N2O21V6
Calculation type: Geometry optimization Minimum
Method(s): UPBE1PBE - Grimme-D3(BJ)
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: -1 2

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -8739.98837637 Eh

Spin

S^2

S**2 before annihilation = 0.7789

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0096 0.1162 -0.1523 0.1918

Quadrupole moment

XX YY ZZ XY XZ YZ
-432.4817 -354.9656 -348.8248 1.7288 -8.8268 4.7138

JOB |

Energies

Energy Value Units
SCF Done: -8739.98837637 Eh
Zero-point correction 0.381365 Eh
Thermal correction to Energy 0.424389 Eh
Thermal correction to Enthalpy 0.425333 Eh
Thermal correction to Gibbs Free Energy 0.310539 Eh
Sum of electronic and zero-point Energies -8739.607011 Eh
Sum of electronic and thermal Energies -8739.563987 Eh
Sum of electronic and thermal Enthalpies -8739.563043 Eh
Sum of electronic and thermal Free Energies -8739.677837 Eh

Spin

S^2

S**2 before annihilation = 0.7789

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0096 0.1162 -0.1523 0.1918

Quadrupole moment

XX YY ZZ XY XZ YZ
-432.4817 -354.9655 -348.8248 1.7288 -8.8268 4.7138

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