GENERAL INFO

Title: /DCM/TS_DCM ch3nch33-cl-ts_6311+Gd_ch2cl2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/33341
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C4H12ClN
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: 0 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: -674.673946478 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.3226 0.9221 -1.5840 10.4840

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.1115 -45.8663 -46.2984 -0.1010 -1.8096 0.0189

JOB |

Energies

Energy Value Units
SCF Done: -674.673946478 Eh
Zero-point correction 0.160045 Eh
Thermal correction to Energy 0.169026 Eh
Thermal correction to Enthalpy 0.169971 Eh
Thermal correction to Gibbs Free Energy 0.126335 Eh
Sum of electronic and zero-point Energies -674.513901 Eh
Sum of electronic and thermal Energies -674.504920 Eh
Sum of electronic and thermal Enthalpies -674.503976 Eh
Sum of electronic and thermal Free Energies -674.547611 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.3226 0.9221 -1.5840 10.4840

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.1115 -45.8663 -46.2984 -0.1010 -1.8096 0.0189

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