GENERAL INFO

Title: /CH2OH_rotation_isomers/opt Cprime_Z
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/35393
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: -3100.22629698 Eh

Spin

S^2

S**2 before annihilation = 3.7875

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9594 6.3525 -2.9045 7.0506

Quadrupole moment

XX YY ZZ XY XZ YZ
-299.5785 -316.5636 -253.8954 16.9423 9.3777 9.8996

JOB |

Energies

Energy Value Units
SCF Done: -3100.22629698 Eh
Zero-point correction 0.834642 Eh
Thermal correction to Energy 0.887734 Eh
Thermal correction to Enthalpy 0.888678 Eh
Thermal correction to Gibbs Free Energy 0.742878 Eh
Sum of electronic and zero-point Energies -3099.391655 Eh
Sum of electronic and thermal Energies -3099.338563 Eh
Sum of electronic and thermal Enthalpies -3099.337619 Eh
Sum of electronic and thermal Free Energies -3099.483419 Eh

Spin

S^2

S**2 before annihilation = 3.7875

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9594 6.3525 -2.9045 7.0506

Quadrupole moment

XX YY ZZ XY XZ YZ
-299.5785 -316.5636 -253.8954 16.9423 9.3777 9.8996

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