GENERAL INFO

Title: ch3c6h4ome-ph2-ts_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/66950
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C8H12OP
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 Dichloromethane
Eps= 8.930000
Eps(inf)= 2.028346

JOB |

Energies

Energy Value Units
SCF Done: -728.755720895 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.5993 0.3827 1.0309 9.6621

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.0826 -74.0234 -77.3784 -16.2123 2.3887 0.9439

JOB |

Energies

Energy Value Units
SCF Done: -728.755720895 Eh
Zero-point correction 0.171388 Eh
Thermal correction to Energy 0.183763 Eh
Thermal correction to Enthalpy 0.184707 Eh
Thermal correction to Gibbs Free Energy 0.130997 Eh
Sum of electronic and zero-point Energies -728.584333 Eh
Sum of electronic and thermal Energies -728.571958 Eh
Sum of electronic and thermal Enthalpies -728.571014 Eh
Sum of electronic and thermal Free Energies -728.624724 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.5993 0.3827 1.0309 9.6621

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.0826 -74.0234 -77.3784 -16.2123 2.3887 0.9439

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