GENERAL INFO

Title: /Water/TS_water ch3cl-cl-ts_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/32442
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: CH3Cl2
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: -960.535750606 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0029 -0.0064 0.0053 0.0088

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.4644 -37.3278 -37.3268 0.0032 0.0002 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -960.535750606 Eh
Zero-point correction 0.037265 Eh
Thermal correction to Energy 0.041944 Eh
Thermal correction to Enthalpy 0.042888 Eh
Thermal correction to Gibbs Free Energy 0.009182 Eh
Sum of electronic and zero-point Energies -960.498485 Eh
Sum of electronic and thermal Energies -960.493807 Eh
Sum of electronic and thermal Enthalpies -960.492863 Eh
Sum of electronic and thermal Free Energies -960.526568 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0029 -0.0064 0.0053 0.0088

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.4644 -37.3278 -37.3268 0.0032 0.0002 0.0001

Report data Creative Commons License
This HTML file Creative Commons License