GENERAL INFO

Title: /Water/adducts_water/add_ch3nh2 ch3nh2-br_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/32570
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: CH5BrN
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: -109.239326970 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
16.2907 -22.9859 -20.9159 35.0887

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.7563 -143.9270 -125.0321 72.1098 61.2848 -100.0712

JOB |

Energies

Energy Value Units
SCF Done: -109.239326970 Eh
Zero-point correction 0.064472 Eh
Thermal correction to Energy 0.070458 Eh
Thermal correction to Enthalpy 0.071403 Eh
Thermal correction to Gibbs Free Energy 0.031756 Eh
Sum of electronic and zero-point Energies -109.174855 Eh
Sum of electronic and thermal Energies -109.168869 Eh
Sum of electronic and thermal Enthalpies -109.167924 Eh
Sum of electronic and thermal Free Energies -109.207571 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
16.2907 -22.9859 -20.9159 35.0887

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.7563 -143.9270 -125.0321 72.1098 61.2848 -100.0712

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