GENERAL INFO

Title: /Water/adducts_water/add_ch3f ch3f-f_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/32738
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: CH3F2
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: -239.820114768 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.4968 0.0307 0.0040 13.4969

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.2247 -19.1517 -19.1523 -0.0377 -0.0066 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -239.820114768 Eh
Zero-point correction 0.039649 Eh
Thermal correction to Energy 0.044899 Eh
Thermal correction to Enthalpy 0.045843 Eh
Thermal correction to Gibbs Free Energy 0.010857 Eh
Sum of electronic and zero-point Energies -239.780466 Eh
Sum of electronic and thermal Energies -239.775216 Eh
Sum of electronic and thermal Enthalpies -239.774272 Eh
Sum of electronic and thermal Free Energies -239.809257 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.4968 0.0307 0.0040 13.4969

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.2247 -19.1517 -19.1523 -0.0377 -0.0066 -0.0001

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