GENERAL INFO

Title: /DCM/TS_DCM ch3hcooo-cn-ts_6311+Gd_ch2cl2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/33395
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C3H4NO3
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: -397.232872189 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.2854 1.0793 2.8089 7.8824

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.0886 -53.3095 -43.6526 -10.1396 5.0161 -1.9388

JOB |

Energies

Energy Value Units
SCF Done: -397.232872189 Eh
Zero-point correction 0.069203 Eh
Thermal correction to Energy 0.077879 Eh
Thermal correction to Enthalpy 0.078823 Eh
Thermal correction to Gibbs Free Energy 0.034364 Eh
Sum of electronic and zero-point Energies -397.163669 Eh
Sum of electronic and thermal Energies -397.154993 Eh
Sum of electronic and thermal Enthalpies -397.154049 Eh
Sum of electronic and thermal Free Energies -397.198509 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.2854 1.0793 2.8088 7.8823

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.0886 -53.3095 -43.6526 -10.1396 5.0161 -1.9388

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