GENERAL INFO

Title: /Water/adducts_water/add_ch3oh ch3oh-f_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/32670
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: CH4FO
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: -215.794212432 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.8581 -3.3451 0.0002 12.3209

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.6545 -19.6888 -21.3281 -2.5516 0.0003 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -215.794212432 Eh
Zero-point correction 0.051550 Eh
Thermal correction to Energy 0.057276 Eh
Thermal correction to Enthalpy 0.058220 Eh
Thermal correction to Gibbs Free Energy 0.022365 Eh
Sum of electronic and zero-point Energies -215.742662 Eh
Sum of electronic and thermal Energies -215.736936 Eh
Sum of electronic and thermal Enthalpies -215.735992 Eh
Sum of electronic and thermal Free Energies -215.771848 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.8581 -3.3451 0.0002 12.3209

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.6545 -19.6888 -21.3281 -2.5516 0.0003 0.0000

Report data Creative Commons License
This HTML file Creative Commons License