GENERAL INFO

Title: ss4-H-e
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/2394
Program: Gaussian 16 ES64L-G16RevA.03
Author: Masip, Albert
Formula: C14H23N4O28V10
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: -4 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: -3588.63163360 Eh

Spin

S^2

S**2 before annihilation = 0.7630

Dipole moment (Debye)

Dipole moment

X Y Z Total
-341.4484 -260.3919 -399.1166 586.2465

Quadrupole moment

XX YY ZZ XY XZ YZ
-6444.7554 -3937.1276 -8789.7592 -4512.9691 -7101.3630 -5513.0578

JOB |

Energies

Energy Value Units
SCF Done: -3588.63163361 Eh
Zero-point correction 0.472596 Eh
Thermal correction to Energy 0.534226 Eh
Thermal correction to Enthalpy 0.535170 Eh
Thermal correction to Gibbs Free Energy 0.377754 Eh
Sum of electronic and zero-point Energies -3588.159038 Eh
Sum of electronic and thermal Energies -3588.097408 Eh
Sum of electronic and thermal Enthalpies -3588.096464 Eh
Sum of electronic and thermal Free Energies -3588.253880 Eh

Spin

S^2

S**2 before annihilation = 0.7630

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-341.4484 -260.3919 -399.1166 586.2465

Quadrupole moment

XX YY ZZ XY XZ YZ
-6444.7553 -3937.1277 -8789.7596 -4512.9692 -7101.3631 -5513.0580

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