GENERAL INFO

Title: ch3cooh-hcooo-ts_6311+Gd_ch2cl2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/35226
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C3H5O5
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 Dichloromethane
Eps= 8.930000
Eps(inf)= 2.028346

JOB |

Energies

Energy Value Units
SCF Done: -493.611075975 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8670 -2.3367 6.1564 6.8445

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.7405 -53.8323 -66.7469 -0.3118 -7.2180 -2.6438

JOB |

Energies

Energy Value Units
SCF Done: -493.611075975 Eh
Zero-point correction 0.085270 Eh
Thermal correction to Energy 0.094792 Eh
Thermal correction to Enthalpy 0.095736 Eh
Thermal correction to Gibbs Free Energy 0.048530 Eh
Sum of electronic and zero-point Energies -493.525806 Eh
Sum of electronic and thermal Energies -493.516284 Eh
Sum of electronic and thermal Enthalpies -493.515340 Eh
Sum of electronic and thermal Free Energies -493.562546 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8670 -2.3367 6.1564 6.8445

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.7405 -53.8323 -66.7469 -0.3117 -7.2179 -2.6438

Report data Creative Commons License
This HTML file Creative Commons License