GENERAL INFO

Title: /Water/TS_water ch3ph2-och3-ts_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/32319
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C2H8OP
Calculation type: Geometry optimization TS
Method(s): RB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: -1 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -497.699101659 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5648 -0.2895 -0.1121 1.5953

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.7080 -45.4765 -39.6060 15.0495 -5.5855 2.7363

JOB |

Energies

Energy Value Units
SCF Done: -497.699101659 Eh
Zero-point correction 0.091711 Eh
Thermal correction to Energy 0.099591 Eh
Thermal correction to Enthalpy 0.100535 Eh
Thermal correction to Gibbs Free Energy 0.059646 Eh
Sum of electronic and zero-point Energies -497.607390 Eh
Sum of electronic and thermal Energies -497.599511 Eh
Sum of electronic and thermal Enthalpies -497.598566 Eh
Sum of electronic and thermal Free Energies -497.639455 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5648 -0.2895 -0.1121 1.5953

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.7080 -45.4765 -39.6060 15.0495 -5.5855 2.7363

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