GENERAL INFO

Title: /DCM/TS_DCM ch3cn-och2ch3-ts_6311+Gd_ch2cl2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/33276
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C4H8NO
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: -287.322875242 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0904 -0.4511 -0.0273 0.4609

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.7414 -42.5065 -42.4894 1.5210 -6.0511 0.4019

JOB |

Energies

Energy Value Units
SCF Done: -287.322875242 Eh
Zero-point correction 0.110941 Eh
Thermal correction to Energy 0.119744 Eh
Thermal correction to Enthalpy 0.120689 Eh
Thermal correction to Gibbs Free Energy 0.076204 Eh
Sum of electronic and zero-point Energies -287.211934 Eh
Sum of electronic and thermal Energies -287.203131 Eh
Sum of electronic and thermal Enthalpies -287.202187 Eh
Sum of electronic and thermal Free Energies -287.246671 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0905 -0.4511 -0.0273 0.4609

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.7414 -42.5065 -42.4894 1.5210 -6.0511 0.4019

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