GENERAL INFO

Title: /CH2OH_rotation_isomers/opt Edoubleprime_syn
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/35406
Program: Gaussian 09 EM64L-G09RevD.01
Author: Limburg, Bart
Formula: C61H57ClCoNO3P2
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: -3927.36766685 Eh

Spin

S^2

S**2 before annihilation = 3.7604

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.5549 34.6613 -23.7932 43.8765

Quadrupole moment

XX YY ZZ XY XZ YZ
-471.9547 -370.9711 -339.6977 156.8094 -101.1647 25.8889

JOB |

Energies

Energy Value Units
SCF Done: -3927.36766685 Eh
Zero-point correction 1.030066 Eh
Thermal correction to Energy 1.093355 Eh
Thermal correction to Enthalpy 1.094299 Eh
Thermal correction to Gibbs Free Energy 0.929810 Eh
Sum of electronic and zero-point Energies -3926.337601 Eh
Sum of electronic and thermal Energies -3926.274312 Eh
Sum of electronic and thermal Enthalpies -3926.273368 Eh
Sum of electronic and thermal Free Energies -3926.437857 Eh

Spin

S^2

S**2 before annihilation = 3.7604

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.5549 34.6613 -23.7932 43.8765

Quadrupole moment

XX YY ZZ XY XZ YZ
-471.9547 -370.9711 -339.6977 156.8094 -101.1647 25.8889

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