GENERAL INFO

Title: /Water/adducts_water/add_ch3oh ch3oh-cn_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/32662
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: -208.755800701 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.6001 -2.7448 0.4318 9.9941

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.4998 -29.8798 -28.7332 5.6113 -1.3118 -1.5929

JOB |

Energies

Energy Value Units
SCF Done: -208.755800701 Eh
Zero-point correction 0.056498 Eh
Thermal correction to Energy 0.063939 Eh
Thermal correction to Enthalpy 0.064884 Eh
Thermal correction to Gibbs Free Energy 0.021768 Eh
Sum of electronic and zero-point Energies -208.699303 Eh
Sum of electronic and thermal Energies -208.691861 Eh
Sum of electronic and thermal Enthalpies -208.690917 Eh
Sum of electronic and thermal Free Energies -208.734033 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.6001 -2.7448 0.4318 9.9941

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.4998 -29.8798 -28.7332 5.6113 -1.3118 -1.5929

Report data Creative Commons License
This HTML file Creative Commons License