GENERAL INFO

Title: /Water/adducts_water/add_ch3nh2 ch3nh2-i_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/32566
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: CH5IN
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

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: -107.473191874 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
15.9446 -22.7913 -21.1355 34.9340

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.2185 -146.7772 -131.3848 69.7882 60.4733 -100.2976

JOB |

Energies

Energy Value Units
SCF Done: -107.473191874 Eh
Zero-point correction 0.064667 Eh
Thermal correction to Energy 0.070532 Eh
Thermal correction to Enthalpy 0.071476 Eh
Thermal correction to Gibbs Free Energy 0.032324 Eh
Sum of electronic and zero-point Energies -107.408525 Eh
Sum of electronic and thermal Energies -107.402660 Eh
Sum of electronic and thermal Enthalpies -107.401716 Eh
Sum of electronic and thermal Free Energies -107.440867 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
15.9446 -22.7913 -21.1355 34.9340

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.2185 -146.7772 -131.3848 69.7882 60.4733 -100.2976

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