GENERAL INFO

Title: /DCM/TS_DCM ch3ph2-ph2-ts_6311+Gd_ch2cl2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/33301
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 Dichloromethane
Eps= 8.930000
Eps(inf)= 2.028346

JOB |

Energies

Energy Value Units
SCF Done: -725.101305760 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4567 -1.0653 -0.2742 1.8254

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.6307 -44.1792 -44.6782 11.4315 -10.4892 2.8139

JOB |

Energies

Energy Value Units
SCF Done: -725.101305760 Eh
Zero-point correction 0.066214 Eh
Thermal correction to Energy 0.073822 Eh
Thermal correction to Enthalpy 0.074766 Eh
Thermal correction to Gibbs Free Energy 0.034722 Eh
Sum of electronic and zero-point Energies -725.035092 Eh
Sum of electronic and thermal Energies -725.027483 Eh
Sum of electronic and thermal Enthalpies -725.026539 Eh
Sum of electronic and thermal Free Energies -725.066584 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4567 -1.0653 -0.2742 1.8254

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.6307 -44.1792 -44.6782 11.4315 -10.4892 2.8139

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