GENERAL INFO

Title: /DCM/adducts_DCM/add_ch3f ch3f-nh2_6311+Gdsp
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/33171
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: CH5FN
Calculation type: Single point Structure
Method(s): RB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: -1 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent Dichloromethane
Eps= 8.930000
Eps(inf)= 2.028346

JOB |

Energies

Energy Value Units
SCF Done: -195.823555827 Eh
Zero-point correction 0.058958 Eh
Thermal correction to Energy 0.066561 Eh
Thermal correction to Enthalpy 0.067505 Eh
Thermal correction to Gibbs Free Energy 0.026399 Eh
Sum of electronic and zero-point Energies -195.764597 Eh
Sum of electronic and thermal Energies -195.756995 Eh
Sum of electronic and thermal Enthalpies -195.756051 Eh
Sum of electronic and thermal Free Energies -195.797156 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.7097 -0.7312 0.0016 8.7403

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.6996 -24.1266 -22.9518 2.3193 0.6380 -2.4603

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