GENERAL INFO

Title: /DCM/adducts_DCM/add_ch3cl ch3cl-oh_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/32841
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: CH4ClO
Calculation type: Geometry optimization Minimum
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: -576.086475954 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.3015 1.3622 0.0244 9.4007

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.5347 -30.6304 -30.7575 -3.7195 -0.1166 0.0073

JOB |

Energies

Energy Value Units
SCF Done: -576.086475954 Eh
Zero-point correction 0.047307 Eh
Thermal correction to Energy 0.053910 Eh
Thermal correction to Enthalpy 0.054855 Eh
Thermal correction to Gibbs Free Energy 0.017168 Eh
Sum of electronic and zero-point Energies -576.039169 Eh
Sum of electronic and thermal Energies -576.032566 Eh
Sum of electronic and thermal Enthalpies -576.031621 Eh
Sum of electronic and thermal Free Energies -576.069308 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.3015 1.3622 0.0244 9.4007

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.5347 -30.6304 -30.7575 -3.7195 -0.1166 0.0073

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