GENERAL INFO

Title: /DCM/adducts_DCM/add_ch3c6h5 ch3c6h5-cf3_6311+Gd_ch2cl2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/33100
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C8H8F3
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

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: -609.474389110 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
16.3666 -0.1051 1.3662 16.4238

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.1842 -65.1539 -73.8959 0.3570 -6.4048 0.5743

JOB |

Energies

Energy Value Units
SCF Done: -609.474389110 Eh
Zero-point correction 0.136973 Eh
Thermal correction to Energy 0.149101 Eh
Thermal correction to Enthalpy 0.150045 Eh
Thermal correction to Gibbs Free Energy 0.093586 Eh
Sum of electronic and zero-point Energies -609.337416 Eh
Sum of electronic and thermal Energies -609.325288 Eh
Sum of electronic and thermal Enthalpies -609.324344 Eh
Sum of electronic and thermal Free Energies -609.380803 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
16.3666 -0.1051 1.3662 16.4238

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.1842 -65.1539 -73.8959 0.3570 -6.4048 0.5743

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