GENERAL INFO

Title: /Water/adducts_water/add_ch3oh ch3oh-oh_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/32661
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: CH5O2
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: -191.736794693 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.7023 -0.7214 0.0166 9.7290

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.1181 -19.4697 -23.8372 -9.8803 -0.0670 -0.0053

JOB |

Energies

Energy Value Units
SCF Done: -191.736794693 Eh
Zero-point correction 0.060666 Eh
Thermal correction to Energy 0.067835 Eh
Thermal correction to Enthalpy 0.068779 Eh
Thermal correction to Gibbs Free Energy 0.029298 Eh
Sum of electronic and zero-point Energies -191.676128 Eh
Sum of electronic and thermal Energies -191.668959 Eh
Sum of electronic and thermal Enthalpies -191.668015 Eh
Sum of electronic and thermal Free Energies -191.707496 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.7023 -0.7214 0.0166 9.7290

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.1181 -19.4697 -23.8372 -9.8803 -0.0670 -0.0053

Report data Creative Commons License
This HTML file Creative Commons License