GENERAL INFO

Title: /DCM/TS_DCM ch3ph2-seh-ts_6311+Gd_ch2cl2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/33233
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 Dichloromethane
Eps= 8.930000
Eps(inf)= 2.028346

JOB |

Energies

Energy Value Units
SCF Done: -2784.71380970 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7026 -0.4032 0.1119 0.8177

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.2187 -50.8843 -48.8416 13.9286 -12.0544 1.8689

JOB |

Energies

Energy Value Units
SCF Done: -2784.71380970 Eh
Zero-point correction 0.057184 Eh
Thermal correction to Energy 0.064724 Eh
Thermal correction to Enthalpy 0.065668 Eh
Thermal correction to Gibbs Free Energy 0.024311 Eh
Sum of electronic and zero-point Energies -2784.656625 Eh
Sum of electronic and thermal Energies -2784.649086 Eh
Sum of electronic and thermal Enthalpies -2784.648141 Eh
Sum of electronic and thermal Free Energies -2784.689498 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7026 -0.4032 0.1119 0.8177

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.2187 -50.8843 -48.8416 13.9286 -12.0544 1.8689

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