GENERAL INFO

Title: ss3-2H-2e
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/2380
Program: Gaussian 16 ES64L-G16RevA.03
Author: Masip, Albert
Formula: C14H24N4O28V10
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: -4 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: -3589.25556644 Eh

Spin

S^2

S**2 before annihilation = 2.0259

Dipole moment (Debye)

Dipole moment

X Y Z Total
-118.3588 -141.4300 -234.4531 298.2943

Quadrupole moment

XX YY ZZ XY XZ YZ
-1183.3672 -1373.7143 -3356.3768 -907.2684 -1538.4292 -1754.4852

JOB |

Energies

Energy Value Units
SCF Done: -3589.25556644 Eh
Zero-point correction 0.484208 Eh
Thermal correction to Energy 0.545367 Eh
Thermal correction to Enthalpy 0.546311 Eh
Thermal correction to Gibbs Free Energy 0.392001 Eh
Sum of electronic and zero-point Energies -3588.771358 Eh
Sum of electronic and thermal Energies -3588.710200 Eh
Sum of electronic and thermal Enthalpies -3588.709256 Eh
Sum of electronic and thermal Free Energies -3588.863565 Eh

Spin

S^2

S**2 before annihilation = 2.0259

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-118.3588 -141.4300 -234.4531 298.2943

Quadrupole moment

XX YY ZZ XY XZ YZ
-1183.3673 -1373.7142 -3356.3766 -907.2684 -1538.4293 -1754.4850

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