GENERAL INFO

Title: /Ligand_Substituent_Effects_Polyoxometalates/V6_CH3 V6-CH3_m06_ADE
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/319090
Program: Gaussian 16 ES64L-G16RevC.02
Author: Kawa, Sebastian
Formula: C10H18O19V6
Calculation type: Geometry optimization Minimum
Method(s): UM062X - Grimme-D3
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: -7485.87061025 Eh

Spin

S^2

S**2 before annihilation = 0.7655

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0054 0.0009 -0.1603 0.1604

Quadrupole moment

XX YY ZZ XY XZ YZ
-254.8818 -305.5963 -304.9847 -0.8052 0.0384 -0.0161

JOB |

Energies

Energy Value Units
SCF Done: -7485.87061025 Eh
Zero-point correction 0.347176 Eh
Thermal correction to Energy 0.381244 Eh
Thermal correction to Enthalpy 0.382188 Eh
Thermal correction to Gibbs Free Energy 0.290530 Eh
Sum of electronic and zero-point Energies -7485.523434 Eh
Sum of electronic and thermal Energies -7485.489366 Eh
Sum of electronic and thermal Enthalpies -7485.488422 Eh
Sum of electronic and thermal Free Energies -7485.580080 Eh

Spin

S^2

S**2 before annihilation = 0.7655

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0054 0.0009 -0.1603 0.1604

Quadrupole moment

XX YY ZZ XY XZ YZ
-254.8818 -305.5963 -304.9847 -0.8052 0.0384 -0.0161

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