GENERAL INFO

Title: /Water/adducts_water/add_ch3cn ch3cn_cl_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/32464
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C2H3ClN
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: -593.208183314 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.7070 -0.1543 1.7206 7.8982

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.0383 -34.8800 -36.3933 0.3794 -9.5904 0.0741

JOB |

Energies

Energy Value Units
SCF Done: -593.208183314 Eh
Zero-point correction 0.045294 Eh
Thermal correction to Energy 0.051507 Eh
Thermal correction to Enthalpy 0.052451 Eh
Thermal correction to Gibbs Free Energy 0.012395 Eh
Sum of electronic and zero-point Energies -593.162889 Eh
Sum of electronic and thermal Energies -593.156676 Eh
Sum of electronic and thermal Enthalpies -593.155732 Eh
Sum of electronic and thermal Free Energies -593.195788 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.7070 -0.1543 1.7206 7.8982

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.0383 -34.8800 -36.3933 0.3794 -9.5904 0.0741

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