GENERAL INFO

Title: /DCM/TS_DCM ch3nh2-och2ch3-ts_6311+Gd_ch2cl2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/33503
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C3H10NO
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: -250.391880622 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2565 -0.3782 0.7945 1.5340

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.2164 -38.6279 -48.2998 3.8328 -13.8889 3.7853

JOB |

Energies

Energy Value Units
SCF Done: -250.391880622 Eh
Zero-point correction 0.127533 Eh
Thermal correction to Energy 0.135789 Eh
Thermal correction to Enthalpy 0.136733 Eh
Thermal correction to Gibbs Free Energy 0.095075 Eh
Sum of electronic and zero-point Energies -250.264348 Eh
Sum of electronic and thermal Energies -250.256092 Eh
Sum of electronic and thermal Enthalpies -250.255148 Eh
Sum of electronic and thermal Free Energies -250.296805 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2565 -0.3782 0.7945 1.5340

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.2164 -38.6279 -48.2998 3.8328 -13.8889 3.7853

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