GENERAL INFO

Title: /CH2OH_rotation_isomers/opt Cdoubleprime_E
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/35396
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: -3100.22949085 Eh

Spin

S^2

S**2 before annihilation = 3.7868

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7095 4.7007 -2.8066 6.1086

Quadrupole moment

XX YY ZZ XY XZ YZ
-291.2380 -305.1476 -253.3854 20.9008 11.6723 -3.3157

JOB |

Energies

Energy Value Units
SCF Done: -3100.22949085 Eh
Zero-point correction 0.834302 Eh
Thermal correction to Energy 0.887724 Eh
Thermal correction to Enthalpy 0.888668 Eh
Thermal correction to Gibbs Free Energy 0.741163 Eh
Sum of electronic and zero-point Energies -3099.395189 Eh
Sum of electronic and thermal Energies -3099.341767 Eh
Sum of electronic and thermal Enthalpies -3099.340823 Eh
Sum of electronic and thermal Free Energies -3099.488328 Eh

Spin

S^2

S**2 before annihilation = 3.7868

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7095 4.7007 -2.8066 6.1086

Quadrupole moment

XX YY ZZ XY XZ YZ
-291.2379 -305.1476 -253.3854 20.9008 11.6723 -3.3157

Report data Creative Commons License
This HTML file Creative Commons License