GENERAL INFO

Title: /DCM/adducts_DCM/add_ch3nh2 ch3nh2-cf3_6311+Gd_ch2cl2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/33039
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C2H5F3N
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: -433.721048650 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4726 0.8056 2.6824 7.0526

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.0261 -40.0348 -42.1706 4.0682 5.4882 -1.0523

JOB |

Energies

Energy Value Units
SCF Done: -433.721048650 Eh
Zero-point correction 0.073680 Eh
Thermal correction to Energy 0.083032 Eh
Thermal correction to Enthalpy 0.083977 Eh
Thermal correction to Gibbs Free Energy 0.035414 Eh
Sum of electronic and zero-point Energies -433.647369 Eh
Sum of electronic and thermal Energies -433.638016 Eh
Sum of electronic and thermal Enthalpies -433.637072 Eh
Sum of electronic and thermal Free Energies -433.685635 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4726 0.8056 2.6824 7.0526

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.0261 -40.0348 -42.1706 4.0682 5.4882 -1.0523

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