GENERAL INFO

Title: /Water/TS_water ch3ph2-seh-ts_6311+Gd_ch2cl2_aq
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/32309
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: CH6PSe
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: -2784.71896426 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8245 -0.3467 0.1497 0.9068

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.4482 -50.7227 -48.9661 14.4112 -12.2933 1.9284

JOB |

Energies

Energy Value Units
SCF Done: -2784.71896426 Eh
Zero-point correction 0.057200 Eh
Thermal correction to Energy 0.064743 Eh
Thermal correction to Enthalpy 0.065687 Eh
Thermal correction to Gibbs Free Energy 0.024413 Eh
Sum of electronic and zero-point Energies -2784.661764 Eh
Sum of electronic and thermal Energies -2784.654221 Eh
Sum of electronic and thermal Enthalpies -2784.653277 Eh
Sum of electronic and thermal Free Energies -2784.694552 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8244 -0.3467 0.1497 0.9068

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.4482 -50.7227 -48.9661 14.4112 -12.2933 1.9284

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