GENERAL INFO

Title: 02_Int2_Ni
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/60056
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: -3200.75294076 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.9939 9.3451 4.7364 12.5968

Quadrupole moment

XX YY ZZ XY XZ YZ
-327.3723 -352.7497 -331.2547 17.9731 -5.5098 -3.9931

JOB |

Energies

Energy Value Units
SCF Done: -3200.75294076 Eh
Zero-point correction 0.809870 Eh
Thermal correction to Energy 0.863486 Eh
Thermal correction to Enthalpy 0.864430 Eh
Thermal correction to Gibbs Free Energy 0.718399 Eh
Sum of electronic and zero-point Energies -3199.943071 Eh
Sum of electronic and thermal Energies -3199.889455 Eh
Sum of electronic and thermal Enthalpies -3199.888511 Eh
Sum of electronic and thermal Free Energies -3200.034542 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.9939 9.3451 4.7364 12.5968

Quadrupole moment

XX YY ZZ XY XZ YZ
-327.3723 -352.7496 -331.2547 17.9731 -5.5098 -3.9931

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