GENERAL INFO

Title: /Water/adducts_water/add_ch3nch33 ch3nch33-cl_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/32553
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C4H12ClN
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: -674.722712294 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.5432 22.3091 -1.7757 23.9548

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.5911 -161.0786 -44.8763 43.7463 -3.2808 8.7771

JOB |

Energies

Energy Value Units
SCF Done: -674.722712294 Eh
Zero-point correction 0.164920 Eh
Thermal correction to Energy 0.173910 Eh
Thermal correction to Enthalpy 0.174855 Eh
Thermal correction to Gibbs Free Energy 0.128141 Eh
Sum of electronic and zero-point Energies -674.557792 Eh
Sum of electronic and thermal Energies -674.548802 Eh
Sum of electronic and thermal Enthalpies -674.547858 Eh
Sum of electronic and thermal Free Energies -674.594572 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.5432 22.3091 -1.7757 23.9548

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.5911 -161.0786 -44.8763 43.7463 -3.2808 8.7771

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