GENERAL INFO

Title: /CH2OH_rotation_isomers/opt Dprime_anti
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/35398
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: -3100.23440869 Eh

Spin

S^2

S**2 before annihilation = 3.7626

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5737 -1.6684 -7.9446 8.1382

Quadrupole moment

XX YY ZZ XY XZ YZ
-302.0381 -312.1239 -257.1143 -9.5160 -4.5374 -9.1942

JOB |

Energies

Energy Value Units
SCF Done: -3100.23440869 Eh
Zero-point correction 0.838417 Eh
Thermal correction to Energy 0.889965 Eh
Thermal correction to Enthalpy 0.890909 Eh
Thermal correction to Gibbs Free Energy 0.750784 Eh
Sum of electronic and zero-point Energies -3099.395992 Eh
Sum of electronic and thermal Energies -3099.344444 Eh
Sum of electronic and thermal Enthalpies -3099.343500 Eh
Sum of electronic and thermal Free Energies -3099.483625 Eh

Spin

S^2

S**2 before annihilation = 3.7626

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5737 -1.6684 -7.9446 8.1382

Quadrupole moment

XX YY ZZ XY XZ YZ
-302.0381 -312.1239 -257.1143 -9.5160 -4.5374 -9.1942

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