GENERAL INFO

Title: /DCM/TS_DCM ch3nhcho-oh-ts_6311+Gd_ch2cl2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/33333
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C2H6NO2
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: -285.158955907 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0267 -2.0872 -2.2748 5.0740

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.5049 -54.3482 -41.1013 15.9564 8.6923 -9.9571

JOB |

Energies

Energy Value Units
SCF Done: -285.158955907 Eh
Zero-point correction 0.082131 Eh
Thermal correction to Energy 0.089664 Eh
Thermal correction to Enthalpy 0.090608 Eh
Thermal correction to Gibbs Free Energy 0.049681 Eh
Sum of electronic and zero-point Energies -285.076825 Eh
Sum of electronic and thermal Energies -285.069292 Eh
Sum of electronic and thermal Enthalpies -285.068348 Eh
Sum of electronic and thermal Free Energies -285.109275 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0267 -2.0872 -2.2748 5.0740

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.5049 -54.3482 -41.1013 15.9564 8.6923 -9.9571

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