GENERAL INFO

Title: /C-C_bond_formation/opt D_anti
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/35471
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: -3100.23083852 Eh

Spin

S^2

S**2 before annihilation = 3.7624

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2951 0.0648 -7.8245 8.1544

Quadrupole moment

XX YY ZZ XY XZ YZ
-309.6062 -315.3554 -253.8510 -2.4998 -5.3164 -6.1500

JOB |

Energies

Energy Value Units
SCF Done: -3100.23083852 Eh
Zero-point correction 0.838028 Eh
Thermal correction to Energy 0.889618 Eh
Thermal correction to Enthalpy 0.890562 Eh
Thermal correction to Gibbs Free Energy 0.749466 Eh
Sum of electronic and zero-point Energies -3099.392811 Eh
Sum of electronic and thermal Energies -3099.341221 Eh
Sum of electronic and thermal Enthalpies -3099.340276 Eh
Sum of electronic and thermal Free Energies -3099.481372 Eh

Spin

S^2

S**2 before annihilation = 3.7624

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2951 0.0648 -7.8245 8.1544

Quadrupole moment

XX YY ZZ XY XZ YZ
-309.6062 -315.3554 -253.8510 -2.4998 -5.3164 -6.1500

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