GENERAL INFO

Title: /CH2OH_rotation_isomers/opt Cdoubleprime_Z
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/35405
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: -3100.22739773 Eh

Spin

S^2

S**2 before annihilation = 3.7873

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1047 4.8982 -1.4994 5.5381

Quadrupole moment

XX YY ZZ XY XZ YZ
-285.9169 -314.6511 -257.8048 9.5362 17.4499 3.6388

JOB |

Energies

Energy Value Units
SCF Done: -3100.22739773 Eh
Zero-point correction 0.834506 Eh
Thermal correction to Energy 0.887812 Eh
Thermal correction to Enthalpy 0.888756 Eh
Thermal correction to Gibbs Free Energy 0.742013 Eh
Sum of electronic and zero-point Energies -3099.392891 Eh
Sum of electronic and thermal Energies -3099.339586 Eh
Sum of electronic and thermal Enthalpies -3099.338641 Eh
Sum of electronic and thermal Free Energies -3099.485385 Eh

Spin

S^2

S**2 before annihilation = 3.7873

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1047 4.8982 -1.4994 5.5381

Quadrupole moment

XX YY ZZ XY XZ YZ
-285.9169 -314.6511 -257.8048 9.5362 17.4499 3.6388

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