GENERAL INFO

Title: /DCM/TS_DCM ch3nhcho-nh2-ts_6311+Gd_ch2cl2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/33330
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C2H7N2O
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: -265.259000384 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0634 0.6986 -9.4347 9.9441

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.9803 -43.6622 -51.1005 14.3217 2.4925 -2.5189

JOB |

Energies

Energy Value Units
SCF Done: -265.259000384 Eh
Zero-point correction 0.093573 Eh
Thermal correction to Energy 0.101386 Eh
Thermal correction to Enthalpy 0.102330 Eh
Thermal correction to Gibbs Free Energy 0.061142 Eh
Sum of electronic and zero-point Energies -265.165428 Eh
Sum of electronic and thermal Energies -265.157614 Eh
Sum of electronic and thermal Enthalpies -265.156670 Eh
Sum of electronic and thermal Free Energies -265.197858 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0633 0.6986 -9.4347 9.9441

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.9803 -43.6622 -51.1005 14.3217 2.4925 -2.5189

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