GENERAL INFO

Title: /CH2OH_rotation_isomers/opt Cprime_E
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/35395
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: -3100.22833149 Eh

Spin

S^2

S**2 before annihilation = 3.7832

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7343 4.3704 -2.3214 5.6538

Quadrupole moment

XX YY ZZ XY XZ YZ
-287.5095 -311.4915 -247.1814 12.6705 13.9304 -2.1515

JOB |

Energies

Energy Value Units
SCF Done: -3100.22833149 Eh
Zero-point correction 0.834534 Eh
Thermal correction to Energy 0.887673 Eh
Thermal correction to Enthalpy 0.888617 Eh
Thermal correction to Gibbs Free Energy 0.742482 Eh
Sum of electronic and zero-point Energies -3099.393797 Eh
Sum of electronic and thermal Energies -3099.340659 Eh
Sum of electronic and thermal Enthalpies -3099.339715 Eh
Sum of electronic and thermal Free Energies -3099.485850 Eh

Spin

S^2

S**2 before annihilation = 3.7832

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7343 4.3703 -2.3214 5.6538

Quadrupole moment

XX YY ZZ XY XZ YZ
-287.5095 -311.4915 -247.1814 12.6705 13.9304 -2.1515

Report data Creative Commons License
This HTML file Creative Commons License