GENERAL INFO

Title: /DCM/TS_DCM ch3oh-cl-ts_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/33198
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: CH4ClO
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: -576.082075995 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0017 -2.0723 0.0113 5.4140

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.5228 -28.6720 -30.7655 6.5720 -0.0314 -0.0065

JOB |

Energies

Energy Value Units
SCF Done: -576.082075995 Eh
Zero-point correction 0.047114 Eh
Thermal correction to Energy 0.052733 Eh
Thermal correction to Enthalpy 0.053677 Eh
Thermal correction to Gibbs Free Energy 0.018715 Eh
Sum of electronic and zero-point Energies -576.034962 Eh
Sum of electronic and thermal Energies -576.029343 Eh
Sum of electronic and thermal Enthalpies -576.028399 Eh
Sum of electronic and thermal Free Energies -576.063361 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0017 -2.0723 0.0113 5.4140

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.5228 -28.6720 -30.7655 6.5720 -0.0314 -0.0065

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