GENERAL INFO

Title: /Water/TS_water ch3ph2-hcooo-ts_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/32315
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 Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -646.937401336 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2073 1.2484 1.1363 2.0754

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.3764 -58.9710 -42.7959 10.1770 3.4396 4.2126

JOB |

Energies

Energy Value Units
SCF Done: -646.937401336 Eh
Zero-point correction 0.076827 Eh
Thermal correction to Energy 0.086157 Eh
Thermal correction to Enthalpy 0.087101 Eh
Thermal correction to Gibbs Free Energy 0.040645 Eh
Sum of electronic and zero-point Energies -646.860574 Eh
Sum of electronic and thermal Energies -646.851244 Eh
Sum of electronic and thermal Enthalpies -646.850300 Eh
Sum of electronic and thermal Free Energies -646.896756 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2073 1.2484 1.1363 2.0754

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.3765 -58.9710 -42.7959 10.1770 3.4396 4.2126

Report data Creative Commons License
This HTML file Creative Commons License