GENERAL INFO

Title: /Water/adducts_water/add_ch3oh ch3oh-cl_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/32671
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: -576.172738183 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.9278 3.3304 0.0002 9.5287

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.1598 -29.5094 -31.2225 5.0637 -0.0063 -0.0014

JOB |

Energies

Energy Value Units
SCF Done: -576.172738183 Eh
Zero-point correction 0.051346 Eh
Thermal correction to Energy 0.057227 Eh
Thermal correction to Enthalpy 0.058171 Eh
Thermal correction to Gibbs Free Energy 0.020375 Eh
Sum of electronic and zero-point Energies -576.121392 Eh
Sum of electronic and thermal Energies -576.115511 Eh
Sum of electronic and thermal Enthalpies -576.114567 Eh
Sum of electronic and thermal Free Energies -576.152363 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.9278 3.3304 0.0002 9.5287

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.1598 -29.5094 -31.2225 5.0637 -0.0063 -0.0014

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