GENERAL INFO

Title: ss1-H-e
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/2367
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: -4 2

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: -3588.62732625 Eh

Spin

S^2

S**2 before annihilation = 0.7631

Dipole moment (Debye)

Dipole moment

X Y Z Total
-787.1311 -1394.0819 -580.6220 1702.9861

Quadrupole moment

XX YY ZZ XY XZ YZ
-32800.3844 -101788.4187 -17675.5347 -57151.3427 -23762.4431 -42138.4701

JOB |

Energies

Energy Value Units
SCF Done: -3588.62732625 Eh
Zero-point correction 0.473125 Eh
Thermal correction to Energy 0.534983 Eh
Thermal correction to Enthalpy 0.535927 Eh
Thermal correction to Gibbs Free Energy 0.377031 Eh
Sum of electronic and zero-point Energies -3588.154202 Eh
Sum of electronic and thermal Energies -3588.092343 Eh
Sum of electronic and thermal Enthalpies -3588.091399 Eh
Sum of electronic and thermal Free Energies -3588.250295 Eh

Spin

S^2

S**2 before annihilation = 0.7631

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-787.1311 -1394.0819 -580.6221 1702.9861

Quadrupole moment

XX YY ZZ XY XZ YZ
-32800.3837 -101788.4192 -17675.5350 -57151.3422 -23762.4431 -42138.4706

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