GENERAL INFO

Title: /C_Se I7
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/329751
Program: Gaussian 09 ES64L-G09RevD.01
Author: Jesus, Jover
Formula: C33H63NiO2P2KSe
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 (using non-symmetric T matrix)
Atomic radii SMD-Coulomb.
Solvent 1,4-Dioxane
Eps= 2.209900
Eps(inf)= 2.023222

JOB |

Energies

Energy Value Units
SCF Done: -6639.34910978 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9636 -1.0337 -9.6778 10.1741

Quadrupole moment

XX YY ZZ XY XZ YZ
-242.3652 -310.8611 -360.2083 11.5715 -92.6117 -62.9405

JOB |

Energies

Energy Value Units
SCF Done: -6639.34910978 Eh
Zero-point correction 0.922305 Eh
Thermal correction to Energy 0.970152 Eh
Thermal correction to Enthalpy 0.971096 Eh
Thermal correction to Gibbs Free Energy 0.835605 Eh
Sum of electronic and zero-point Energies -6638.426804 Eh
Sum of electronic and thermal Energies -6638.378958 Eh
Sum of electronic and thermal Enthalpies -6638.378013 Eh
Sum of electronic and thermal Free Energies -6638.513505 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9636 -1.0337 -9.6778 10.1741

Quadrupole moment

XX YY ZZ XY XZ YZ
-242.3651 -310.8612 -360.2083 11.5716 -92.6117 -62.9405

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