GENERAL INFO

Title: ch3ph2-sime3-ts_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/66942
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C4H14PSi
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: -791.822094621 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1425 3.5638 -9.3568 10.4941

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.3638 -68.7794 -101.0032 1.9773 -16.2023 10.2433

JOB |

Energies

Energy Value Units
SCF Done: -791.822094621 Eh
Zero-point correction 0.159370 Eh
Thermal correction to Energy 0.172516 Eh
Thermal correction to Enthalpy 0.173460 Eh
Thermal correction to Gibbs Free Energy 0.119101 Eh
Sum of electronic and zero-point Energies -791.662724 Eh
Sum of electronic and thermal Energies -791.649579 Eh
Sum of electronic and thermal Enthalpies -791.648635 Eh
Sum of electronic and thermal Free Energies -791.702994 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1425 3.5638 -9.3568 10.4941

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.3638 -68.7794 -101.0032 1.9773 -16.2023 10.2433

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