GENERAL INFO

Title: /Water/adducts_water/add_ch3nch33 ch3nch33-i_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/32554
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C4H12IN
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: -225.895673744 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8804 24.6556 -0.7702 25.6092

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.5292 -193.3127 -53.0605 38.5451 -1.1232 4.0943

JOB |

Energies

Energy Value Units
SCF Done: -225.895673744 Eh
Zero-point correction 0.165097 Eh
Thermal correction to Energy 0.174023 Eh
Thermal correction to Enthalpy 0.174967 Eh
Thermal correction to Gibbs Free Energy 0.127783 Eh
Sum of electronic and zero-point Energies -225.730577 Eh
Sum of electronic and thermal Energies -225.721651 Eh
Sum of electronic and thermal Enthalpies -225.720707 Eh
Sum of electronic and thermal Free Energies -225.767891 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8804 24.6556 -0.7702 25.6092

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.5292 -193.3127 -53.0605 38.5451 -1.1232 4.0943

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