GENERAL INFO

Title: 38_Int1_kOi_Ni
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/60022
Program: Gaussian 16 ES64L-G16RevB.01
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: -3200.69207905 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5064 -0.6613 0.2971 0.8844

Quadrupole moment

XX YY ZZ XY XZ YZ
-336.8403 -331.1987 -334.2015 6.7970 4.0470 3.1214

JOB |

Energies

Energy Value Units
SCF Done: -3200.69207905 Eh
Zero-point correction 0.811625 Eh
Thermal correction to Energy 0.864813 Eh
Thermal correction to Enthalpy 0.865757 Eh
Thermal correction to Gibbs Free Energy 0.721837 Eh
Sum of electronic and zero-point Energies -3199.880455 Eh
Sum of electronic and thermal Energies -3199.827266 Eh
Sum of electronic and thermal Enthalpies -3199.826322 Eh
Sum of electronic and thermal Free Energies -3199.970242 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5064 -0.6614 0.2970 0.8844

Quadrupole moment

XX YY ZZ XY XZ YZ
-336.8401 -331.1988 -334.2016 6.7970 4.0470 3.1214

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