GENERAL INFO

Title: 05_Int3i_Ni
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/60053
Program: Gaussian 16 AM64L-G16RevA.03
Author: Sciortino, Giuseppe
Formula: C54H42NiOP2
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: -3012.14408341 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.3857 -3.3484 5.9381 13.2706

Quadrupole moment

XX YY ZZ XY XZ YZ
-346.9674 -316.3277 -318.4790 -5.5764 26.4895 4.2054

JOB |

Energies

Energy Value Units
SCF Done: -3012.14408341 Eh
Zero-point correction 0.794502 Eh
Thermal correction to Energy 0.843994 Eh
Thermal correction to Enthalpy 0.844938 Eh
Thermal correction to Gibbs Free Energy 0.710106 Eh
Sum of electronic and zero-point Energies -3011.349582 Eh
Sum of electronic and thermal Energies -3011.300090 Eh
Sum of electronic and thermal Enthalpies -3011.299145 Eh
Sum of electronic and thermal Free Energies -3011.433978 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.3858 -3.3484 5.9381 13.2706

Quadrupole moment

XX YY ZZ XY XZ YZ
-346.9675 -316.3277 -318.4790 -5.5764 26.4894 4.2054

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