GENERAL INFO

Title: /DCM/adducts_DCM/add_ch3cf3 ch3cf3_nchh3_6311+Gdsp
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/32953
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C5H12F3N
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: 0 1

Full point group
Full point group C1 NOp 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: -552.223661282 Eh
Zero-point correction 0.172207 Eh
Thermal correction to Energy 0.182172 Eh
Thermal correction to Enthalpy 0.183116 Eh
Thermal correction to Gibbs Free Energy 0.133705 Eh
Sum of electronic and zero-point Energies -552.051454 Eh
Sum of electronic and thermal Energies -552.041489 Eh
Sum of electronic and thermal Enthalpies -552.040545 Eh
Sum of electronic and thermal Free Energies -552.089956 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0823 0.1990 0.0855 4.0880

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.3539 -55.6601 -56.3421 0.2313 0.1853 -0.0317

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