GENERAL INFO

Title: /DCM/TS_DCM ch3ph2-cn-ts_6311+Gd_ch2cl2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/33289
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C2H5NP
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: -475.403221556 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7659 -0.8366 1.1463 3.1087

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.3539 -39.8697 -38.7938 11.4257 -6.7286 2.8043

JOB |

Energies

Energy Value Units
SCF Done: -475.403221556 Eh
Zero-point correction 0.057395 Eh
Thermal correction to Energy 0.065029 Eh
Thermal correction to Enthalpy 0.065973 Eh
Thermal correction to Gibbs Free Energy 0.024219 Eh
Sum of electronic and zero-point Energies -475.345827 Eh
Sum of electronic and thermal Energies -475.338193 Eh
Sum of electronic and thermal Enthalpies -475.337249 Eh
Sum of electronic and thermal Free Energies -475.379002 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7659 -0.8366 1.1463 3.1087

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.3539 -39.8697 -38.7938 11.4257 -6.7286 2.8043

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