GENERAL INFO

Title: /Water/adducts_water/add_ch3cl ch3cl-oh_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/32716
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

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: -576.123630256 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.1550 0.1268 -0.0561 11.1559

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.6307 -30.0528 -30.0372 0.1220 0.0758 0.0017

JOB |

Energies

Energy Value Units
SCF Done: -576.123630256 Eh
Zero-point correction 0.047362 Eh
Thermal correction to Energy 0.054184 Eh
Thermal correction to Enthalpy 0.055128 Eh
Thermal correction to Gibbs Free Energy 0.016065 Eh
Sum of electronic and zero-point Energies -576.076268 Eh
Sum of electronic and thermal Energies -576.069446 Eh
Sum of electronic and thermal Enthalpies -576.068502 Eh
Sum of electronic and thermal Free Energies -576.107566 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.1550 0.1268 -0.0561 11.1559

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.6307 -30.0528 -30.0372 0.1220 0.0758 0.0017

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