GENERAL INFO

Title: /DCM/adducts_DCM/add_ch3nch33 ch3nch33-cf3_6311+Gd_ch2cl2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/33068
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C5H12F3N
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: 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: -552.153166717 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
23.1823 -0.0040 0.7759 23.1953

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.8797 -53.9365 -53.7755 0.0216 -3.1703 -0.0033

JOB |

Energies

Energy Value Units
SCF Done: -552.153166717 Eh
Zero-point correction 0.173883 Eh
Thermal correction to Energy 0.184620 Eh
Thermal correction to Enthalpy 0.185564 Eh
Thermal correction to Gibbs Free Energy 0.135545 Eh
Sum of electronic and zero-point Energies -551.979284 Eh
Sum of electronic and thermal Energies -551.968546 Eh
Sum of electronic and thermal Enthalpies -551.967602 Eh
Sum of electronic and thermal Free Energies -552.017622 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
23.1823 -0.0040 0.7759 23.1953

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.8797 -53.9365 -53.7755 0.0216 -3.1703 -0.0033

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