GENERAL INFO

Title: /DCM/TS_DCM ch3nhcho-och3-ts_6311+Gd_ch2cl2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/33332
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C3H8NO2
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: -324.472166002 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1832 1.5917 -7.3540 7.8346

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.0456 -54.5250 -53.3685 13.4969 6.8286 -4.3501

JOB |

Energies

Energy Value Units
SCF Done: -324.472166002 Eh
Zero-point correction 0.110260 Eh
Thermal correction to Energy 0.118969 Eh
Thermal correction to Enthalpy 0.119913 Eh
Thermal correction to Gibbs Free Energy 0.075711 Eh
Sum of electronic and zero-point Energies -324.361906 Eh
Sum of electronic and thermal Energies -324.353197 Eh
Sum of electronic and thermal Enthalpies -324.352253 Eh
Sum of electronic and thermal Free Energies -324.396455 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1832 1.5917 -7.3540 7.8346

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.0456 -54.5250 -53.3685 13.4969 6.8286 -4.3501

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