GENERAL INFO

Title: /Water/adducts_water/add_ch3cn ch3cn-oh_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/32459
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C2H4NO
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: -208.772515290 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.0438 -0.4304 -0.0497 8.0554

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.9185 -27.6064 -27.5071 0.8529 -0.2000 0.0014

JOB |

Energies

Energy Value Units
SCF Done: -208.772515290 Eh
Zero-point correction 0.054762 Eh
Thermal correction to Energy 0.062074 Eh
Thermal correction to Enthalpy 0.063019 Eh
Thermal correction to Gibbs Free Energy 0.023011 Eh
Sum of electronic and zero-point Energies -208.717753 Eh
Sum of electronic and thermal Energies -208.710441 Eh
Sum of electronic and thermal Enthalpies -208.709497 Eh
Sum of electronic and thermal Free Energies -208.749505 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.0438 -0.4304 -0.0497 8.0554

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.9186 -27.6064 -27.5071 0.8529 -0.2000 0.0014

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