GENERAL INFO

Title: /CH2OH_rotation_isomers/opt TS2doubleprime_anti
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/35400
Program: Gaussian 09 EM64L-G09RevD.01
Author: Limburg, Bart
Formula: C53H45CoO3P2
Calculation type: Geometry optimization TS
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: -3100.20379120 Eh

Spin

S^2

S**2 before annihilation = 3.7712

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3220 0.8125 -7.4907 8.2345

Quadrupole moment

XX YY ZZ XY XZ YZ
-313.3604 -310.1844 -252.5872 -2.3898 -6.2425 -8.0700

JOB |

Energies

Energy Value Units
SCF Done: -3100.20379120 Eh
Zero-point correction 0.834889 Eh
Thermal correction to Energy 0.886865 Eh
Thermal correction to Enthalpy 0.887809 Eh
Thermal correction to Gibbs Free Energy 0.745769 Eh
Sum of electronic and zero-point Energies -3099.368902 Eh
Sum of electronic and thermal Energies -3099.316927 Eh
Sum of electronic and thermal Enthalpies -3099.315982 Eh
Sum of electronic and thermal Free Energies -3099.458022 Eh

Spin

S^2

S**2 before annihilation = 3.7712

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3220 0.8125 -7.4907 8.2345

Quadrupole moment

XX YY ZZ XY XZ YZ
-313.3604 -310.1844 -252.5872 -2.3898 -6.2425 -8.0700

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