GENERAL INFO

Title: /DCM/TS_DCM ch3ooh-cn-ts_6311+Gd_ch2cl2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/33307
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C2H4NO2
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: -283.844793159 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8573 0.1597 0.6170 3.9096

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.2033 -35.9385 -33.6982 6.8085 -14.4026 0.4463

JOB |

Energies

Energy Value Units
SCF Done: -283.844793159 Eh
Zero-point correction 0.058675 Eh
Thermal correction to Energy 0.066145 Eh
Thermal correction to Enthalpy 0.067089 Eh
Thermal correction to Gibbs Free Energy 0.026677 Eh
Sum of electronic and zero-point Energies -283.786118 Eh
Sum of electronic and thermal Energies -283.778649 Eh
Sum of electronic and thermal Enthalpies -283.777704 Eh
Sum of electronic and thermal Free Energies -283.818116 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8573 0.1597 0.6170 3.9096

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.2033 -35.9385 -33.6982 6.8085 -14.4026 0.4463

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