GENERAL INFO

Title: /Water/adducts_water/add_ch3cn ch3cn-och3_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/32460
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C3H6NO
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: -248.073219569 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.6126 0.9675 0.0575 9.6613

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.6570 -34.2684 -34.0310 4.9341 0.4209 -0.0341

JOB |

Energies

Energy Value Units
SCF Done: -248.073219569 Eh
Zero-point correction 0.083705 Eh
Thermal correction to Energy 0.092401 Eh
Thermal correction to Enthalpy 0.093345 Eh
Thermal correction to Gibbs Free Energy 0.046052 Eh
Sum of electronic and zero-point Energies -247.989514 Eh
Sum of electronic and thermal Energies -247.980819 Eh
Sum of electronic and thermal Enthalpies -247.979874 Eh
Sum of electronic and thermal Free Energies -248.027168 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.6126 0.9675 0.0575 9.6613

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.6570 -34.2684 -34.0310 4.9341 0.4209 -0.0341

Report data Creative Commons License
This HTML file Creative Commons License