GENERAL INFO

Title: ss5-2e
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/2397
Program: Gaussian 16 ES64L-G16RevA.03
Author: Masip, Albert
Formula: C14H22N4O28V10
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: -6 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: -3588.28370262 Eh

Spin

S^2

S**2 before annihilation = 2.0244

Dipole moment (Debye)

Dipole moment

X Y Z Total
-811.0862 -430.5241 -321.1812 972.8151

Quadrupole moment

XX YY ZZ XY XZ YZ
-23159.9682 -7064.1169 -4241.7174 -12152.9620 -9064.4250 -4853.4152

JOB |

Energies

Energy Value Units
SCF Done: -3588.28370262 Eh
Zero-point correction 0.460191 Eh
Thermal correction to Energy 0.520985 Eh
Thermal correction to Enthalpy 0.521929 Eh
Thermal correction to Gibbs Free Energy 0.369320 Eh
Sum of electronic and zero-point Energies -3587.823512 Eh
Sum of electronic and thermal Energies -3587.762717 Eh
Sum of electronic and thermal Enthalpies -3587.761773 Eh
Sum of electronic and thermal Free Energies -3587.914383 Eh

Spin

S^2

S**2 before annihilation = 2.0244

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-811.0862 -430.5241 -321.1812 972.8151

Quadrupole moment

XX YY ZZ XY XZ YZ
-23159.9681 -7064.1172 -4241.7175 -12152.9622 -9064.4251 -4853.4154

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