GENERAL INFO

Title: ss2-2H-2e
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/2371
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: -3589.25882716 Eh

Spin

S^2

S**2 before annihilation = 2.0264

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1345.1788 -1517.5138 -779.4787 2172.5425

Quadrupole moment

XX YY ZZ XY XZ YZ
-94515.7007 -120339.1500 -32120.3087 -106175.1247 -54576.6643 -61652.0951

JOB |

Energies

Energy Value Units
SCF Done: -3589.25882716 Eh
Zero-point correction 0.483300 Eh
Thermal correction to Energy 0.545447 Eh
Thermal correction to Enthalpy 0.546391 Eh
Thermal correction to Gibbs Free Energy 0.387850 Eh
Sum of electronic and zero-point Energies -3588.775527 Eh
Sum of electronic and thermal Energies -3588.713381 Eh
Sum of electronic and thermal Enthalpies -3588.712436 Eh
Sum of electronic and thermal Free Energies -3588.870977 Eh

Spin

S^2

S**2 before annihilation = 2.0264

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1345.1788 -1517.5137 -779.4788 2172.5425

Quadrupole moment

XX YY ZZ XY XZ YZ
-94515.6989 -120339.1412 -32120.3120 -106175.1200 -54576.6667 -61652.0961

Report data Creative Commons License
This HTML file Creative Commons License