GENERAL INFO

Title: ss5-e
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/2401
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] (optimized)

MOLECULAR INFO

Charge / Multiplicity: -5 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: -3588.15652246 Eh

Spin

S^2

S**2 before annihilation = 0.7630

Dipole moment (Debye)

Dipole moment

X Y Z Total
-689.8569 -360.3392 -273.8318 825.0641

Quadrupole moment

XX YY ZZ XY XZ YZ
-20027.2172 -6005.0442 -3741.7393 -10398.2333 -7919.8980 -4149.0453

JOB |

Energies

Energy Value Units
SCF Done: -3588.15652246 Eh
Zero-point correction 0.459469 Eh
Thermal correction to Energy 0.520364 Eh
Thermal correction to Enthalpy 0.521309 Eh
Thermal correction to Gibbs Free Energy 0.368053 Eh
Sum of electronic and zero-point Energies -3587.697053 Eh
Sum of electronic and thermal Energies -3587.636158 Eh
Sum of electronic and thermal Enthalpies -3587.635214 Eh
Sum of electronic and thermal Free Energies -3587.788469 Eh

Spin

S^2

S**2 before annihilation = 0.7630

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-689.8569 -360.3392 -273.8318 825.0641

Quadrupole moment

XX YY ZZ XY XZ YZ
-20027.2172 -6005.0443 -3741.7392 -10398.2335 -7919.8978 -4149.0452

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