GENERAL INFO

Title: /Water/adducts_water/add_ch3f ch3f-cl_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/32740
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: CH3ClF
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: -600.199142751 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.1258 -0.1266 -0.1529 7.1286

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.8366 -29.0499 -29.0510 -0.2888 -0.3465 -0.0050

JOB |

Energies

Energy Value Units
SCF Done: -600.199142751 Eh
Zero-point correction 0.039427 Eh
Thermal correction to Energy 0.044801 Eh
Thermal correction to Enthalpy 0.045745 Eh
Thermal correction to Gibbs Free Energy 0.009401 Eh
Sum of electronic and zero-point Energies -600.159716 Eh
Sum of electronic and thermal Energies -600.154342 Eh
Sum of electronic and thermal Enthalpies -600.153398 Eh
Sum of electronic and thermal Free Energies -600.189741 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.1258 -0.1266 -0.1529 7.1286

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.8366 -29.0499 -29.0510 -0.2888 -0.3465 -0.0050

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