GENERAL INFO

Title: /Water/adducts_water/add_ch3nch33 ch3nch33-f_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/32555
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

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -314.343871568 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.3836 21.8314 -0.0444 23.3859

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.0972 -146.3450 -34.3055 42.0586 0.0142 -0.0342

JOB |

Energies

Energy Value Units
SCF Done: -314.343871568 Eh
Zero-point correction 0.165072 Eh
Thermal correction to Energy 0.174000 Eh
Thermal correction to Enthalpy 0.174945 Eh
Thermal correction to Gibbs Free Energy 0.129587 Eh
Sum of electronic and zero-point Energies -314.178800 Eh
Sum of electronic and thermal Energies -314.169871 Eh
Sum of electronic and thermal Enthalpies -314.168927 Eh
Sum of electronic and thermal Free Energies -314.214285 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.3836 21.8314 -0.0444 23.3859

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.0972 -146.3450 -34.3055 42.0586 0.0142 -0.0342

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