GENERAL INFO

Title: /Starting_Materials/opt Co(DPEPhos)Cl2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/35433
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 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: -3212.35141932 Eh

Spin

S^2

S**2 before annihilation = 3.7583

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.6721 3.6591 -9.8673 14.9882

Quadrupole moment

XX YY ZZ XY XZ YZ
-252.8830 -256.9843 -216.8876 -3.1194 -16.0483 -6.4355

JOB |

Energies

Energy Value Units
SCF Done: -3212.35141932 Eh
Zero-point correction 0.538611 Eh
Thermal correction to Energy 0.576890 Eh
Thermal correction to Enthalpy 0.577834 Eh
Thermal correction to Gibbs Free Energy 0.463353 Eh
Sum of electronic and zero-point Energies -3211.812808 Eh
Sum of electronic and thermal Energies -3211.774529 Eh
Sum of electronic and thermal Enthalpies -3211.773585 Eh
Sum of electronic and thermal Free Energies -3211.888066 Eh

Spin

S^2

S**2 before annihilation = 3.7583

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.6721 3.6591 -9.8673 14.9882

Quadrupole moment

XX YY ZZ XY XZ YZ
-252.8830 -256.9843 -216.8876 -3.1194 -16.0483 -6.4355

Report data Creative Commons License
This HTML file Creative Commons License