GENERAL INFO

Title: /Starting_Materials/opt Co(DPEPhos)Cl2_doublet
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/35432
Program: Gaussian 09 EM64L-G09RevD.01
Author: Limburg, Bart
Formula: C36H28Cl2CoOP2
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 2

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: -3212.32069533 Eh

Spin

S^2

S**2 before annihilation = 1.1620

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.0965 7.5631 -10.1161 16.8128

Quadrupole moment

XX YY ZZ XY XZ YZ
-247.2341 -254.9540 -222.8472 13.0566 -8.4794 -5.6699

JOB |

Energies

Energy Value Units
SCF Done: -3212.32069533 Eh
Zero-point correction 0.538788 Eh
Thermal correction to Energy 0.576881 Eh
Thermal correction to Enthalpy 0.577825 Eh
Thermal correction to Gibbs Free Energy 0.465623 Eh
Sum of electronic and zero-point Energies -3211.781907 Eh
Sum of electronic and thermal Energies -3211.743814 Eh
Sum of electronic and thermal Enthalpies -3211.742870 Eh
Sum of electronic and thermal Free Energies -3211.855072 Eh

Spin

S^2

S**2 before annihilation = 1.1620

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.0965 7.5631 -10.1161 16.8128

Quadrupole moment

XX YY ZZ XY XZ YZ
-247.2341 -254.9540 -222.8472 13.0566 -8.4794 -5.6699

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