GENERAL INFO

Title: ss1-2e
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/2361
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: -3588.25704552 Eh

Spin

S^2

S**2 before annihilation = 2.0235

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1166.6685 -2047.9758 -880.7632 2516.1606

Quadrupole moment

XX YY ZZ XY XZ YZ
-47829.6839 -146250.3324 -27215.5855 -82941.6174 -35628.9978 -62597.5875

JOB |

Energies

Energy Value Units
SCF Done: -3588.25704552 Eh
Zero-point correction 0.460459 Eh
Thermal correction to Energy 0.521803 Eh
Thermal correction to Enthalpy 0.522748 Eh
Thermal correction to Gibbs Free Energy 0.365634 Eh
Sum of electronic and zero-point Energies -3587.796586 Eh
Sum of electronic and thermal Energies -3587.735242 Eh
Sum of electronic and thermal Enthalpies -3587.734298 Eh
Sum of electronic and thermal Free Energies -3587.891412 Eh

Spin

S^2

S**2 before annihilation = 2.0235

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1166.6685 -2047.9758 -880.7632 2516.1606

Quadrupole moment

XX YY ZZ XY XZ YZ
-47829.6836 -146250.3350 -27215.5858 -82941.6178 -35628.9979 -62597.5885

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