GENERAL INFO

Title: /Water/TS_water ch3ph2-ph2-ts_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/32320
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: CH7P2
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: -725.104901133 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4542 -1.1049 -0.2937 1.8498

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.1018 -44.0740 -44.6582 11.6408 -10.8945 2.9188

JOB |

Energies

Energy Value Units
SCF Done: -725.104901133 Eh
Zero-point correction 0.066161 Eh
Thermal correction to Energy 0.073829 Eh
Thermal correction to Enthalpy 0.074773 Eh
Thermal correction to Gibbs Free Energy 0.034588 Eh
Sum of electronic and zero-point Energies -725.038740 Eh
Sum of electronic and thermal Energies -725.031073 Eh
Sum of electronic and thermal Enthalpies -725.030128 Eh
Sum of electronic and thermal Free Energies -725.070314 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4542 -1.1049 -0.2937 1.8498

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.1018 -44.0740 -44.6582 11.6408 -10.8945 2.9188

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