GENERAL INFO

Title: /DCM/TS_DCM ch3cl-cl-ts_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/33194
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: CH3Cl2
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

Full point group
Full point group C1 NOp 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: -960.534003721 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 0.0087 -0.0034 0.0094

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.2078 -37.3398 -37.3432 0.0000 0.0000 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -960.534003721 Eh
Zero-point correction 0.037185 Eh
Thermal correction to Energy 0.041883 Eh
Thermal correction to Enthalpy 0.042827 Eh
Thermal correction to Gibbs Free Energy 0.009067 Eh
Sum of electronic and zero-point Energies -960.496818 Eh
Sum of electronic and thermal Energies -960.492120 Eh
Sum of electronic and thermal Enthalpies -960.491176 Eh
Sum of electronic and thermal Free Energies -960.524936 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 0.0087 -0.0034 0.0094

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.2078 -37.3398 -37.3432 0.0000 0.0000 0.0001

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