GENERAL INFO

Title: /DCM/TS_DCM ch3ph2-ooh-ts_6311+Gd_ch2cl2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/33299
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: CH6O2P
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: -533.536826920 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4442 -0.3000 -1.3090 1.4145

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.4039 -40.1056 -41.0224 7.4239 -14.6889 7.0779

JOB |

Energies

Energy Value Units
SCF Done: -533.536826920 Eh
Zero-point correction 0.066711 Eh
Thermal correction to Energy 0.074538 Eh
Thermal correction to Enthalpy 0.075482 Eh
Thermal correction to Gibbs Free Energy 0.034564 Eh
Sum of electronic and zero-point Energies -533.470116 Eh
Sum of electronic and thermal Energies -533.462289 Eh
Sum of electronic and thermal Enthalpies -533.461345 Eh
Sum of electronic and thermal Free Energies -533.502263 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4442 -0.3000 -1.3090 1.4145

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.4039 -40.1056 -41.0224 7.4239 -14.6889 7.0779

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