GENERAL INFO

Title: ss5-2H
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/2400
Program: Gaussian 16 ES64L-G16RevA.03
Author: Masip, Albert
Formula: C14H24N4O28V10
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: -2 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: -3588.96590765 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-316.2114 -136.2518 -92.7515 356.5909

Quadrupole moment

XX YY ZZ XY XZ YZ
-10186.5706 -2425.3048 -1383.3380 -4591.7463 -3240.2627 -1330.5223

JOB |

Energies

Energy Value Units
SCF Done: -3588.96590764 Eh
Zero-point correction 0.488389 Eh
Thermal correction to Energy 0.548736 Eh
Thermal correction to Enthalpy 0.549680 Eh
Thermal correction to Gibbs Free Energy 0.399852 Eh
Sum of electronic and zero-point Energies -3588.477518 Eh
Sum of electronic and thermal Energies -3588.417172 Eh
Sum of electronic and thermal Enthalpies -3588.416227 Eh
Sum of electronic and thermal Free Energies -3588.566055 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-316.2114 -136.2518 -92.7515 356.5909

Quadrupole moment

XX YY ZZ XY XZ YZ
-10186.5700 -2425.3048 -1383.3380 -4591.7461 -3240.2624 -1330.5223

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