GENERAL INFO

Title: ch3cooch3-cn-ts_6311+Gd_ch2cl2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/35197
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C4H6NO2
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: -361.423118788 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5397 -1.6795 -2.6026 6.3468

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.6158 -44.7464 -61.2655 -4.9879 11.4934 -0.4601

JOB |

Energies

Energy Value Units
SCF Done: -361.423118788 Eh
Zero-point correction 0.093302 Eh
Thermal correction to Energy 0.102753 Eh
Thermal correction to Enthalpy 0.103697 Eh
Thermal correction to Gibbs Free Energy 0.056833 Eh
Sum of electronic and zero-point Energies -361.329817 Eh
Sum of electronic and thermal Energies -361.320366 Eh
Sum of electronic and thermal Enthalpies -361.319422 Eh
Sum of electronic and thermal Free Energies -361.366286 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5397 -1.6795 -2.6026 6.3468

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.6158 -44.7464 -61.2655 -4.9879 11.4934 -0.4601

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