GENERAL INFO

Title: /DCM/TS_DCM ch3nhcho-nch33-ts_6311+Gd_ch2cl2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/33329
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C5H14N2O
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: 0 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: -383.745300185 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.1171 -2.2479 -3.4489 11.8549

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.7325 -47.1804 -55.4126 -8.6625 13.2722 -2.0535

JOB |

Energies

Energy Value Units
SCF Done: -383.745300185 Eh
Zero-point correction 0.194764 Eh
Thermal correction to Energy 0.205893 Eh
Thermal correction to Enthalpy 0.206837 Eh
Thermal correction to Gibbs Free Energy 0.157576 Eh
Sum of electronic and zero-point Energies -383.550536 Eh
Sum of electronic and thermal Energies -383.539407 Eh
Sum of electronic and thermal Enthalpies -383.538463 Eh
Sum of electronic and thermal Free Energies -383.587724 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.1171 -2.2479 -3.4489 11.8549

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.7325 -47.1804 -55.4126 -8.6625 13.2722 -2.0535

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