GENERAL INFO

Title: /C_S I5
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/329782
Program: Gaussian 16 ES64L-G16RevA.03
Author: Jesus, Jover
Formula: C35H60NiP2S
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: -3959.94344794 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3335 -8.4266 0.8141 8.7816

Quadrupole moment

XX YY ZZ XY XZ YZ
-315.9808 -361.4601 -259.5252 -87.4809 -3.6266 -34.3849

JOB |

Energies

Energy Value Units
SCF Done: -3959.94344794 Eh
Zero-point correction 0.892385 Eh
Thermal correction to Energy 0.935489 Eh
Thermal correction to Enthalpy 0.936433 Eh
Thermal correction to Gibbs Free Energy 0.814972 Eh
Sum of electronic and zero-point Energies -3959.051063 Eh
Sum of electronic and thermal Energies -3959.007959 Eh
Sum of electronic and thermal Enthalpies -3959.007015 Eh
Sum of electronic and thermal Free Energies -3959.128476 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3335 -8.4266 0.8141 8.7816

Quadrupole moment

XX YY ZZ XY XZ YZ
-315.9808 -361.4602 -259.5253 -87.4809 -3.6266 -34.3849

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