GENERAL INFO

Title: ch3nh3-nhcho-ts_6311+Gd_ch2cl2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/35181
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C2H8N2O
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: -265.785935516 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.3900 -4.5920 -4.5791 12.2477

Quadrupole moment

XX YY ZZ XY XZ YZ
-25.3054 -28.5334 -42.6405 -4.6769 13.7614 -6.9732

JOB |

Energies

Energy Value Units
SCF Done: -265.785935516 Eh
Zero-point correction 0.109889 Eh
Thermal correction to Energy 0.117644 Eh
Thermal correction to Enthalpy 0.118588 Eh
Thermal correction to Gibbs Free Energy 0.077329 Eh
Sum of electronic and zero-point Energies -265.676047 Eh
Sum of electronic and thermal Energies -265.668291 Eh
Sum of electronic and thermal Enthalpies -265.667347 Eh
Sum of electronic and thermal Free Energies -265.708606 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.3900 -4.5920 -4.5791 12.2477

Quadrupole moment

XX YY ZZ XY XZ YZ
-25.3054 -28.5334 -42.6405 -4.6769 13.7614 -6.9732

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