GENERAL INFO

Title: /C-C_bond_formation/opt TS2_E
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/35469
Program: Gaussian 09 EM64L-G09RevD.01
Author: Limburg, Bart
Formula: C53H45CoO3P2
Calculation type: Geometry optimization TS
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: -3100.21215697 Eh

Spin

S^2

S**2 before annihilation = 3.7690

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8373 3.2861 -7.0434 8.2740

Quadrupole moment

XX YY ZZ XY XZ YZ
-308.7356 -318.3372 -247.2801 7.1135 -1.8898 -3.2223

JOB |

Energies

Energy Value Units
SCF Done: -3100.21215697 Eh
Zero-point correction 0.835913 Eh
Thermal correction to Energy 0.887560 Eh
Thermal correction to Enthalpy 0.888504 Eh
Thermal correction to Gibbs Free Energy 0.747429 Eh
Sum of electronic and zero-point Energies -3099.376244 Eh
Sum of electronic and thermal Energies -3099.324597 Eh
Sum of electronic and thermal Enthalpies -3099.323653 Eh
Sum of electronic and thermal Free Energies -3099.464728 Eh

Spin

S^2

S**2 before annihilation = 3.7690

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8373 3.2861 -7.0434 8.2740

Quadrupole moment

XX YY ZZ XY XZ YZ
-308.7356 -318.3372 -247.2800 7.1135 -1.8898 -3.2223

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