GENERAL INFO

Title: ss1-H-2e
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/2366
Program: Gaussian 16 ES64L-G16RevA.03
Author: Masip, Albert
Formula: C14H23N4O28V10
Calculation type: Geometry optimization Minimum
Method(s): UB3LYP - Grimme-D3(BJ)
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (calculation did not converge)

MOLECULAR INFO

Charge / Multiplicity: -5 3

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: -3588.76360922 Eh

Spin

S^2

S**2 before annihilation = 2.0245

Dipole moment (Debye)

Dipole moment

X Y Z Total
-987.0490 -1722.1688 -726.5156 2113.7540

Quadrupole moment

XX YY ZZ XY XZ YZ
-41141.3097 -124181.9731 -22229.1996 -70828.4917 -29847.4726 -52111.3537

JOB |

Energies

Energy Value Units
SCF Done: -3588.76360922 Eh
Zero-point correction 0.472676 Eh
Thermal correction to Energy 0.534654 Eh
Thermal correction to Enthalpy 0.535599 Eh
Thermal correction to Gibbs Free Energy 0.375213 Eh
Sum of electronic and zero-point Energies -3588.290933 Eh
Sum of electronic and thermal Energies -3588.228955 Eh
Sum of electronic and thermal Enthalpies -3588.228011 Eh
Sum of electronic and thermal Free Energies -3588.388397 Eh

Spin

S^2

S**2 before annihilation = 2.0245

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-987.0490 -1722.1688 -726.5156 2113.7540

Quadrupole moment

XX YY ZZ XY XZ YZ
-41141.3098 -124181.9716 -22229.2004 -70828.4913 -29847.4732 -52111.3544

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