GENERAL INFO

Title: /C_S I0
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/329784
Program: Gaussian 16 ES64L-G16RevA.03
Author: Jesus, Jover
Formula: C34H60NiP2
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

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent 1,4-Dioxane
Eps= 2.209900
Eps(inf)= 2.023222

JOB |

Energies

Energy Value Units
SCF Done: -3523.54566077 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 -3.4802 0.0000 3.4802

Quadrupole moment

XX YY ZZ XY XZ YZ
-253.3515 -294.8600 -259.2298 -28.4797 -2.8063 -16.5199

JOB |

Energies

Energy Value Units
SCF Done: -3523.54566077 Eh
Zero-point correction 0.886311 Eh
Thermal correction to Energy 0.925396 Eh
Thermal correction to Enthalpy 0.926340 Eh
Thermal correction to Gibbs Free Energy 0.817653 Eh
Sum of electronic and zero-point Energies -3522.659350 Eh
Sum of electronic and thermal Energies -3522.620265 Eh
Sum of electronic and thermal Enthalpies -3522.619321 Eh
Sum of electronic and thermal Free Energies -3522.728008 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 -3.4802 0.0000 3.4802

Quadrupole moment

XX YY ZZ XY XZ YZ
-253.3515 -294.8600 -259.2298 -28.4797 -2.8063 -16.5199

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