GENERAL INFO

Title: /Water/ch3-EG_LG_water ch3cl_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/32758
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: CH3Cl
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: 0 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: -500.150559012 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0002 -2.7832 2.7832

Quadrupole moment

XX YY ZZ XY XZ YZ
-20.2115 -20.2132 -18.0788 0.0000 -0.0000 -0.0006

JOB |

Energies

Energy Value Units
SCF Done: -500.150559012 Eh
Zero-point correction 0.037746 Eh
Thermal correction to Energy 0.040783 Eh
Thermal correction to Enthalpy 0.041727 Eh
Thermal correction to Gibbs Free Energy 0.014050 Eh
Sum of electronic and zero-point Energies -500.112813 Eh
Sum of electronic and thermal Energies -500.109776 Eh
Sum of electronic and thermal Enthalpies -500.108832 Eh
Sum of electronic and thermal Free Energies -500.136509 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0002 -2.7832 2.7832

Quadrupole moment

XX YY ZZ XY XZ YZ
-20.2115 -20.2132 -18.0788 0.0000 -0.0000 -0.0006

Report data Creative Commons License
This HTML file Creative Commons License