GENERAL INFO

Title: /DCM/TS_DCM ch3nhcho-nhcho-ts_6311+Gd_ch2cl2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/33338
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C3H7N2O2
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: -378.671787190 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5642 5.3573 -7.8527 11.0148

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.1029 -73.8195 -59.7264 32.9746 3.3348 -1.7165

JOB |

Energies

Energy Value Units
SCF Done: -378.671787190 Eh
Zero-point correction 0.105198 Eh
Thermal correction to Energy 0.114565 Eh
Thermal correction to Enthalpy 0.115510 Eh
Thermal correction to Gibbs Free Energy 0.068306 Eh
Sum of electronic and zero-point Energies -378.566589 Eh
Sum of electronic and thermal Energies -378.557222 Eh
Sum of electronic and thermal Enthalpies -378.556278 Eh
Sum of electronic and thermal Free Energies -378.603481 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5642 5.3573 -7.8527 11.0148

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.1029 -73.8195 -59.7264 32.9746 3.3348 -1.7165

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