GENERAL INFO

Title: /C-C_bond_formation/opt D_syn
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/35467
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: -3100.23866390 Eh

Spin

S^2

S**2 before annihilation = 3.7615

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1873 -0.3202 -7.3778 8.0432

Quadrupole moment

XX YY ZZ XY XZ YZ
-317.3087 -311.6959 -260.6872 -4.8501 -3.9542 0.0206

JOB |

Energies

Energy Value Units
SCF Done: -3100.23866390 Eh
Zero-point correction 0.839606 Eh
Thermal correction to Energy 0.890785 Eh
Thermal correction to Enthalpy 0.891729 Eh
Thermal correction to Gibbs Free Energy 0.751682 Eh
Sum of electronic and zero-point Energies -3099.399058 Eh
Sum of electronic and thermal Energies -3099.347879 Eh
Sum of electronic and thermal Enthalpies -3099.346935 Eh
Sum of electronic and thermal Free Energies -3099.486982 Eh

Spin

S^2

S**2 before annihilation = 3.7615

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1873 -0.3202 -7.3778 8.0432

Quadrupole moment

XX YY ZZ XY XZ YZ
-317.3087 -311.6959 -260.6872 -4.8501 -3.9542 0.0206

Report data Creative Commons License
This HTML file Creative Commons License