GENERAL INFO

Title: /CH2OH_rotation_isomers/opt Dprime_syn
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/35394
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: -3100.23191927 Eh

Spin

S^2

S**2 before annihilation = 3.7629

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6752 0.9348 -8.6062 9.4046

Quadrupole moment

XX YY ZZ XY XZ YZ
-318.4078 -307.9439 -268.6089 -0.5886 -10.1977 0.0598

JOB |

Energies

Energy Value Units
SCF Done: -3100.23191927 Eh
Zero-point correction 0.838716 Eh
Thermal correction to Energy 0.890290 Eh
Thermal correction to Enthalpy 0.891234 Eh
Thermal correction to Gibbs Free Energy 0.749692 Eh
Sum of electronic and zero-point Energies -3099.393203 Eh
Sum of electronic and thermal Energies -3099.341630 Eh
Sum of electronic and thermal Enthalpies -3099.340685 Eh
Sum of electronic and thermal Free Energies -3099.482228 Eh

Spin

S^2

S**2 before annihilation = 3.7629

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6752 0.9348 -8.6062 9.4046

Quadrupole moment

XX YY ZZ XY XZ YZ
-318.4078 -307.9438 -268.6088 -0.5886 -10.1977 0.0598

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