GENERAL INFO

Title: ss4-2e
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/2388
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: -3588.27252092 Eh

Spin

S^2

S**2 before annihilation = 2.0256

Dipole moment (Debye)

Dipole moment

X Y Z Total
-525.9570 -396.9803 -612.4752 899.6389

Quadrupole moment

XX YY ZZ XY XZ YZ
-10124.5052 -5994.5748 -13625.2246 -7227.2345 -11191.9370 -8528.5840

JOB |

Energies

Energy Value Units
SCF Done: -3588.27252092 Eh
Zero-point correction 0.459273 Eh
Thermal correction to Energy 0.520916 Eh
Thermal correction to Enthalpy 0.521860 Eh
Thermal correction to Gibbs Free Energy 0.363342 Eh
Sum of electronic and zero-point Energies -3587.813248 Eh
Sum of electronic and thermal Energies -3587.751605 Eh
Sum of electronic and thermal Enthalpies -3587.750661 Eh
Sum of electronic and thermal Free Energies -3587.909179 Eh

Spin

S^2

S**2 before annihilation = 2.0256

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-525.9570 -396.9804 -612.4752 899.6389

Quadrupole moment

XX YY ZZ XY XZ YZ
-10124.5052 -5994.5749 -13625.2244 -7227.2346 -11191.9369 -8528.5840

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