GENERAL INFO

Title: ch3ph2-ch3-ts_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/66958
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C2H8P
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: -422.395518890 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-18.8236 -4.0854 1.2410 19.3018

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.6649 -43.6253 -34.8897 -17.5531 4.9608 4.9049

JOB |

Energies

Energy Value Units
SCF Done: -422.395518890 Eh
Zero-point correction 0.083371 Eh
Thermal correction to Energy 0.091714 Eh
Thermal correction to Enthalpy 0.092658 Eh
Thermal correction to Gibbs Free Energy 0.050238 Eh
Sum of electronic and zero-point Energies -422.312148 Eh
Sum of electronic and thermal Energies -422.303805 Eh
Sum of electronic and thermal Enthalpies -422.302861 Eh
Sum of electronic and thermal Free Energies -422.345281 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-18.8236 -4.0854 1.2410 19.3018

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.6649 -43.6253 -34.8897 -17.5531 4.9608 4.9049

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