GENERAL INFO

Title: /Water/adducts_water/add_ch3cn ch3cn-cn_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/32463
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C3H3N2
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

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Energies

Energy Value Units
SCF Done: -225.791107585 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.7249 -0.5449 -0.6126 8.7633

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.0662 -32.5182 -36.6257 2.0351 0.0839 0.8518

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Energies

Energy Value Units
SCF Done: -225.791107585 Eh
Zero-point correction 0.050433 Eh
Thermal correction to Energy 0.058187 Eh
Thermal correction to Enthalpy 0.059131 Eh
Thermal correction to Gibbs Free Energy 0.015214 Eh
Sum of electronic and zero-point Energies -225.740675 Eh
Sum of electronic and thermal Energies -225.732921 Eh
Sum of electronic and thermal Enthalpies -225.731976 Eh
Sum of electronic and thermal Free Energies -225.775893 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.7249 -0.5449 -0.6126 8.7633

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.0662 -32.5181 -36.6257 2.0351 0.0839 0.8518

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