GENERAL INFO

Title: /Water/adducts_water/add_ch3cl ch3cl-c6h5_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/32708
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C7H8Cl
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: -731.907760040 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9442 -2.9379 -1.5306 4.4320

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.6293 -66.4423 -65.2598 10.0087 2.6539 -2.0358

JOB |

Energies

Energy Value Units
SCF Done: -731.907760040 Eh
Zero-point correction 0.125065 Eh
Thermal correction to Energy 0.134450 Eh
Thermal correction to Enthalpy 0.135394 Eh
Thermal correction to Gibbs Free Energy 0.086706 Eh
Sum of electronic and zero-point Energies -731.782695 Eh
Sum of electronic and thermal Energies -731.773310 Eh
Sum of electronic and thermal Enthalpies -731.772366 Eh
Sum of electronic and thermal Free Energies -731.821054 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9442 -2.9379 -1.5306 4.4320

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.6293 -66.4423 -65.2598 10.0087 2.6539 -2.0358

Report data Creative Commons License
This HTML file Creative Commons License