GENERAL INFO

Title: ch3ph2-o-ts_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/66953
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: CH5OP
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: -2 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: -457.763747799 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0733 21.9961 -0.0078 21.9963

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.9636 -144.2421 -36.7655 3.2366 -0.7666 3.0815

JOB |

Energies

Energy Value Units
SCF Done: -457.763747799 Eh
Zero-point correction 0.051591 Eh
Thermal correction to Energy 0.057454 Eh
Thermal correction to Enthalpy 0.058399 Eh
Thermal correction to Gibbs Free Energy 0.023228 Eh
Sum of electronic and zero-point Energies -457.712157 Eh
Sum of electronic and thermal Energies -457.706293 Eh
Sum of electronic and thermal Enthalpies -457.705349 Eh
Sum of electronic and thermal Free Energies -457.740520 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0733 21.9961 -0.0078 21.9963

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.9636 -144.2421 -36.7655 3.2366 -0.7666 3.0815

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