GENERAL INFO

Title: /Water/TS_water ch3oh-cl-ts_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/32432
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

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -576.105976085 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8986 -2.3109 -0.0041 4.5320

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.0783 -28.1084 -30.4265 7.3700 0.0638 -0.0062

JOB |

Energies

Energy Value Units
SCF Done: -576.105976085 Eh
Zero-point correction 0.047649 Eh
Thermal correction to Energy 0.053064 Eh
Thermal correction to Enthalpy 0.054008 Eh
Thermal correction to Gibbs Free Energy 0.019787 Eh
Sum of electronic and zero-point Energies -576.058327 Eh
Sum of electronic and thermal Energies -576.052913 Eh
Sum of electronic and thermal Enthalpies -576.051968 Eh
Sum of electronic and thermal Free Energies -576.086190 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8986 -2.3109 -0.0041 4.5320

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.0783 -28.1084 -30.4265 7.3700 0.0638 -0.0062

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