GENERAL INFO

Title: ss4-H
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/2395
Program: Gaussian 16 ES64L-G16RevA.03
Author: Masip, Albert
Formula: C14H23N4O28V10
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP - Grimme-D3(BJ)
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (calculation did not converge)

MOLECULAR INFO

Charge / Multiplicity: -3 1

Frozen section

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii UFF
Solvent Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -3588.49178324 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-250.7175 -195.4655 -295.2261 433.8484

Quadrupole moment

XX YY ZZ XY XZ YZ
-4706.9354 -3007.2485 -6506.6131 -3272.3781 -5126.1447 -4101.3239

JOB |

Energies

Energy Value Units
SCF Done: -3588.49178324 Eh
Zero-point correction 0.474047 Eh
Thermal correction to Energy 0.535701 Eh
Thermal correction to Enthalpy 0.536645 Eh
Thermal correction to Gibbs Free Energy 0.377939 Eh
Sum of electronic and zero-point Energies -3588.017736 Eh
Sum of electronic and thermal Energies -3587.956082 Eh
Sum of electronic and thermal Enthalpies -3587.955138 Eh
Sum of electronic and thermal Free Energies -3588.113844 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-250.7175 -195.4655 -295.2261 433.8484

Quadrupole moment

XX YY ZZ XY XZ YZ
-4706.9355 -3007.2487 -6506.6121 -3272.3782 -5126.1441 -4101.3236

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