GENERAL INFO

Title: /DCM/TS_DCM ch3ph2-hcooo-ts_6311+Gd_ch2cl2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/33291
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C2H6O3P
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: -646.924558171 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6436 1.0828 0.4747 1.3461

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.6480 -58.1118 -45.1101 8.3736 1.7458 4.4107

JOB |

Energies

Energy Value Units
SCF Done: -646.924558171 Eh
Zero-point correction 0.077250 Eh
Thermal correction to Energy 0.086341 Eh
Thermal correction to Enthalpy 0.087286 Eh
Thermal correction to Gibbs Free Energy 0.042146 Eh
Sum of electronic and zero-point Energies -646.847308 Eh
Sum of electronic and thermal Energies -646.838217 Eh
Sum of electronic and thermal Enthalpies -646.837273 Eh
Sum of electronic and thermal Free Energies -646.882412 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6436 1.0828 0.4747 1.3461

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.6480 -58.1118 -45.1101 8.3736 1.7458 4.4107

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