GENERAL INFO

Title: ss2-2e
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/2370
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: -3588.27456451 Eh

Spin

S^2

S**2 before annihilation = 2.0249

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2031.7462 -2262.6270 -1177.4655 3260.9659

Quadrupole moment

XX YY ZZ XY XZ YZ
-143761.6074 -178211.9920 -48667.4023 -159440.1487 -83022.9604 -92517.5971

JOB |

Energies

Energy Value Units
SCF Done: -3588.27456451 Eh
Zero-point correction 0.459152 Eh
Thermal correction to Energy 0.520891 Eh
Thermal correction to Enthalpy 0.521836 Eh
Thermal correction to Gibbs Free Energy 0.362768 Eh
Sum of electronic and zero-point Energies -3587.815413 Eh
Sum of electronic and thermal Energies -3587.753673 Eh
Sum of electronic and thermal Enthalpies -3587.752729 Eh
Sum of electronic and thermal Free Energies -3587.911797 Eh

Spin

S^2

S**2 before annihilation = 2.0249

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2031.7462 -2262.6270 -1177.4655 3260.9659

Quadrupole moment

XX YY ZZ XY XZ YZ
-143761.6078 -178211.9898 -48667.4018 -159440.1477 -83022.9600 -92517.5960

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