GENERAL INFO

Title: /Water/TS_water ch3oh-oh-ts_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/32446
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: CH5O2
Calculation type: Geometry optimization TS
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: -191.683690271 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0004 4.6165 0.0001 4.6165

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.4623 -19.2106 -23.7986 -0.0003 -0.0004 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -191.683690271 Eh
Zero-point correction 0.059825 Eh
Thermal correction to Energy 0.065315 Eh
Thermal correction to Enthalpy 0.066259 Eh
Thermal correction to Gibbs Free Energy 0.033120 Eh
Sum of electronic and zero-point Energies -191.623866 Eh
Sum of electronic and thermal Energies -191.618376 Eh
Sum of electronic and thermal Enthalpies -191.617431 Eh
Sum of electronic and thermal Free Energies -191.650570 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0004 4.6165 0.0001 4.6165

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.4623 -19.2106 -23.7986 -0.0003 -0.0004 0.0001

Report data Creative Commons License
This HTML file Creative Commons License