GENERAL INFO

Title: /C-C_bond_formation/opt C_E
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/35470
Program: Gaussian 09 EM64L-G09RevD.01
Author: Limburg, Bart
Formula: C53H45CoO3P2
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: 1 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: -3100.22500784 Eh

Spin

S^2

S**2 before annihilation = 3.7826

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2640 6.8660 -2.6724 7.3725

Quadrupole moment

XX YY ZZ XY XZ YZ
-296.3829 -321.4523 -243.8419 19.5991 12.3991 1.9790

JOB |

Energies

Energy Value Units
SCF Done: -3100.22500784 Eh
Zero-point correction 0.834972 Eh
Thermal correction to Energy 0.888144 Eh
Thermal correction to Enthalpy 0.889088 Eh
Thermal correction to Gibbs Free Energy 0.742739 Eh
Sum of electronic and zero-point Energies -3099.390036 Eh
Sum of electronic and thermal Energies -3099.336864 Eh
Sum of electronic and thermal Enthalpies -3099.335920 Eh
Sum of electronic and thermal Free Energies -3099.482269 Eh

Spin

S^2

S**2 before annihilation = 3.7826

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2640 6.8660 -2.6724 7.3725

Quadrupole moment

XX YY ZZ XY XZ YZ
-296.3829 -321.4523 -243.8419 19.5991 12.3991 1.9790

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