GENERAL INFO

Title: /C-C_bond_formation/opt TS2_Z
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/35466
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: -3100.21737123 Eh

Spin

S^2

S**2 before annihilation = 3.7734

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6237 2.9527 -5.9387 7.1323

Quadrupole moment

XX YY ZZ XY XZ YZ
-307.8854 -316.2924 -258.9589 7.0493 2.0060 2.7346

JOB |

Energies

Energy Value Units
SCF Done: -3100.21737123 Eh
Zero-point correction 0.835722 Eh
Thermal correction to Energy 0.887411 Eh
Thermal correction to Enthalpy 0.888356 Eh
Thermal correction to Gibbs Free Energy 0.746097 Eh
Sum of electronic and zero-point Energies -3099.381649 Eh
Sum of electronic and thermal Energies -3099.329960 Eh
Sum of electronic and thermal Enthalpies -3099.329016 Eh
Sum of electronic and thermal Free Energies -3099.471274 Eh

Spin

S^2

S**2 before annihilation = 3.7734

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6237 2.9527 -5.9387 7.1323

Quadrupole moment

XX YY ZZ XY XZ YZ
-307.8854 -316.2924 -258.9589 7.0493 2.0060 2.7346

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