GENERAL INFO

Title: /CH2OH_rotation_isomers/opt TS2prime_anti
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/35399
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: -3100.21615799 Eh

Spin

S^2

S**2 before annihilation = 3.7695

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9729 0.9598 -6.4242 6.5679

Quadrupole moment

XX YY ZZ XY XZ YZ
-303.4864 -313.2048 -249.3786 1.0805 1.1128 -6.1596

JOB |

Energies

Energy Value Units
SCF Done: -3100.21615799 Eh
Zero-point correction 0.836153 Eh
Thermal correction to Energy 0.887617 Eh
Thermal correction to Enthalpy 0.888561 Eh
Thermal correction to Gibbs Free Energy 0.748402 Eh
Sum of electronic and zero-point Energies -3099.380005 Eh
Sum of electronic and thermal Energies -3099.328541 Eh
Sum of electronic and thermal Enthalpies -3099.327597 Eh
Sum of electronic and thermal Free Energies -3099.467756 Eh

Spin

S^2

S**2 before annihilation = 3.7695

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9729 0.9598 -6.4242 6.5679

Quadrupole moment

XX YY ZZ XY XZ YZ
-303.4864 -313.2048 -249.3786 1.0805 1.1128 -6.1596

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