GENERAL INFO

Title: /DCM/adducts_DCM/add_ch3nch33 ch3nch33-f_6311+Gd_ch2cl2-1
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/33066
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C4H12FN
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: -314.340664353 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
22.9085 0.0013 -0.0077 22.9085

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.9170 -34.2723 -34.2797 -0.0034 0.0143 0.0039

JOB |

Energies

Energy Value Units
SCF Done: -314.340664353 Eh
Zero-point correction 0.164835 Eh
Thermal correction to Energy 0.172841 Eh
Thermal correction to Enthalpy 0.173786 Eh
Thermal correction to Gibbs Free Energy 0.132153 Eh
Sum of electronic and zero-point Energies -314.175829 Eh
Sum of electronic and thermal Energies -314.167823 Eh
Sum of electronic and thermal Enthalpies -314.166879 Eh
Sum of electronic and thermal Free Energies -314.208511 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
22.9085 0.0013 -0.0077 22.9085

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.9170 -34.2724 -34.2797 -0.0034 0.0143 0.0039

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