GENERAL INFO

Title: 03_Int2i_Ni
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/60055
Program: Gaussian 16 AM64L-G16RevA.03
Author: Sciortino, Giuseppe
Formula: C55H42NiO3P2
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent Dichloromethane
Eps= 8.930000
Eps(inf)= 2.028346

JOB |

Energies

Energy Value Units
SCF Done: -3200.74466674 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.3253 -7.5070 12.6790 17.4377

Quadrupole moment

XX YY ZZ XY XZ YZ
-344.5290 -336.2132 -361.9129 -14.4696 35.7646 25.7569

JOB |

Energies

Energy Value Units
SCF Done: -3200.74466674 Eh
Zero-point correction 0.810520 Eh
Thermal correction to Energy 0.862889 Eh
Thermal correction to Enthalpy 0.863833 Eh
Thermal correction to Gibbs Free Energy 0.722426 Eh
Sum of electronic and zero-point Energies -3199.934147 Eh
Sum of electronic and thermal Energies -3199.881778 Eh
Sum of electronic and thermal Enthalpies -3199.880834 Eh
Sum of electronic and thermal Free Energies -3200.022241 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.3253 -7.5070 12.6790 17.4377

Quadrupole moment

XX YY ZZ XY XZ YZ
-344.5289 -336.2132 -361.9128 -14.4696 35.7646 25.7569

Report data Creative Commons License
This HTML file Creative Commons License