GENERAL INFO

Title: /CH2OH_rotation_isomers/opt D_syn_to_Ddoubleprime_syn
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/35402
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: -3100.21327311 Eh

Spin

S^2

S**2 before annihilation = 3.7625

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3140 -1.9492 -6.8771 7.2678

Quadrupole moment

XX YY ZZ XY XZ YZ
-309.6625 -308.3908 -264.0006 -15.7596 -5.6481 -1.7079

JOB |

Energies

Energy Value Units
SCF Done: -3100.21327311 Eh
Zero-point correction 0.837964 Eh
Thermal correction to Energy 0.889080 Eh
Thermal correction to Enthalpy 0.890024 Eh
Thermal correction to Gibbs Free Energy 0.749346 Eh
Sum of electronic and zero-point Energies -3099.375309 Eh
Sum of electronic and thermal Energies -3099.324193 Eh
Sum of electronic and thermal Enthalpies -3099.323249 Eh
Sum of electronic and thermal Free Energies -3099.463927 Eh

Spin

S^2

S**2 before annihilation = 3.7625

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3140 -1.9492 -6.8771 7.2678

Quadrupole moment

XX YY ZZ XY XZ YZ
-309.6625 -308.3907 -264.0006 -15.7596 -5.6481 -1.7079

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