GENERAL INFO

Title: ch3hcooo-o-ts_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/67004
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C2H4O4
Calculation type: Single point Structure
Method(s): RB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: -2 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: -379.603523622 Eh
Zero-point correction 0.058327 Eh
Thermal correction to Energy 0.065573 Eh
Thermal correction to Enthalpy 0.066517 Eh
Thermal correction to Gibbs Free Energy 0.025564 Eh
Sum of electronic and zero-point Energies -379.545197 Eh
Sum of electronic and thermal Energies -379.537951 Eh
Sum of electronic and thermal Enthalpies -379.537007 Eh
Sum of electronic and thermal Free Energies -379.577959 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4702 2.9738 -0.8197 6.2800

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.0287 -112.5106 -49.1337 28.9636 -6.2593 20.3527

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