GENERAL INFO

Title: /Water/adducts_water/add_ch3cl ch3cl-nhcho_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/32710
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C2H5ClNO
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: -669.629361825 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.1992 -4.8995 -9.2316 14.6031

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.6211 -48.2415 -62.5436 -16.0574 -23.6277 -4.7444

JOB |

Energies

Energy Value Units
SCF Done: -669.629361825 Eh
Zero-point correction 0.071343 Eh
Thermal correction to Energy 0.079464 Eh
Thermal correction to Enthalpy 0.080408 Eh
Thermal correction to Gibbs Free Energy 0.034537 Eh
Sum of electronic and zero-point Energies -669.558018 Eh
Sum of electronic and thermal Energies -669.549898 Eh
Sum of electronic and thermal Enthalpies -669.548954 Eh
Sum of electronic and thermal Free Energies -669.594825 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.1992 -4.8995 -9.2316 14.6031

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.6211 -48.2415 -62.5436 -16.0574 -23.6277 -4.7444

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