GENERAL INFO

Title: /Water/TS_water ch3och2ch3-och2ch3-ts_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/32385
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C5H13O2
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: -348.957295948 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0030 5.3099 0.0414 5.3101

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.8668 -54.0951 -50.2072 -0.0393 2.1495 -0.0277

JOB |

Energies

Energy Value Units
SCF Done: -348.957295948 Eh
Zero-point correction 0.174578 Eh
Thermal correction to Energy 0.184892 Eh
Thermal correction to Enthalpy 0.185836 Eh
Thermal correction to Gibbs Free Energy 0.137875 Eh
Sum of electronic and zero-point Energies -348.782718 Eh
Sum of electronic and thermal Energies -348.772404 Eh
Sum of electronic and thermal Enthalpies -348.771460 Eh
Sum of electronic and thermal Free Energies -348.819421 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0030 5.3099 0.0414 5.3101

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.8668 -54.0951 -50.2072 -0.0393 2.1495 -0.0277

Report data Creative Commons License
This HTML file Creative Commons License