GENERAL INFO

Title: 37_Int1_kO_Ni
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/60023
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: -3200.69671624 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4734 -0.6397 -1.6436 2.2982

Quadrupole moment

XX YY ZZ XY XZ YZ
-334.2301 -333.4986 -337.4332 -8.4774 15.9223 -2.4885

JOB |

Energies

Energy Value Units
SCF Done: -3200.69671624 Eh
Zero-point correction 0.812029 Eh
Thermal correction to Energy 0.865004 Eh
Thermal correction to Enthalpy 0.865948 Eh
Thermal correction to Gibbs Free Energy 0.723852 Eh
Sum of electronic and zero-point Energies -3199.884688 Eh
Sum of electronic and thermal Energies -3199.831713 Eh
Sum of electronic and thermal Enthalpies -3199.830768 Eh
Sum of electronic and thermal Free Energies -3199.972864 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4734 -0.6397 -1.6437 2.2982

Quadrupole moment

XX YY ZZ XY XZ YZ
-334.2301 -333.4981 -337.4331 -8.4772 15.9222 -2.4886

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