GENERAL INFO

Title: /deprotonated/opt MC_deprotonated
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/39473
Program: Gaussian 09 EM64L-G09RevD.01
Author: Limburg, Bart
Formula: C46H38CoO2P2
Calculation type: Geometry optimization Minimum
Method(s): UB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 4

Polarizable Continuum Model (PCM)
Model: PCM (using non-symmetric T matrix)
Atomic radii SMD-Coulomb.
Solvent TetraHydroFuran
Eps= 7.425700
Eps(inf)= 1.974025

JOB |

Energies

Energy Value Units
SCF Done: -2754.15239340 Eh

Spin

S^2

S**2 before annihilation = 3.7868

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.5185 2.7348 -6.1776 10.8722

Quadrupole moment

XX YY ZZ XY XZ YZ
-302.7067 -286.5637 -269.8992 -4.6912 -12.8679 -5.0361

JOB |

Energies

Energy Value Units
SCF Done: -2754.15239340 Eh
Zero-point correction 0.708085 Eh
Thermal correction to Energy 0.753124 Eh
Thermal correction to Enthalpy 0.754068 Eh
Thermal correction to Gibbs Free Energy 0.625608 Eh
Sum of electronic and zero-point Energies -2753.444309 Eh
Sum of electronic and thermal Energies -2753.399269 Eh
Sum of electronic and thermal Enthalpies -2753.398325 Eh
Sum of electronic and thermal Free Energies -2753.526785 Eh

Spin

S^2

S**2 before annihilation = 3.7868

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.5185 2.7348 -6.1776 10.8722

Quadrupole moment

XX YY ZZ XY XZ YZ
-302.7067 -286.5637 -269.8992 -4.6912 -12.8679 -5.0361

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