GENERAL INFO

Title: ch3cooh-cn-ts_6311+Gd_ch2cl2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/35222
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C3H4NO2
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: -322.090001487 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0849 -1.8337 -2.5923 5.9949

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.4036 -38.8696 -54.7286 -5.6172 12.9458 -0.9584

JOB |

Energies

Energy Value Units
SCF Done: -322.090001487 Eh
Zero-point correction 0.065580 Eh
Thermal correction to Energy 0.073396 Eh
Thermal correction to Enthalpy 0.074340 Eh
Thermal correction to Gibbs Free Energy 0.032243 Eh
Sum of electronic and zero-point Energies -322.024421 Eh
Sum of electronic and thermal Energies -322.016605 Eh
Sum of electronic and thermal Enthalpies -322.015661 Eh
Sum of electronic and thermal Free Energies -322.057759 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0849 -1.8337 -2.5923 5.9949

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.4035 -38.8696 -54.7286 -5.6172 12.9458 -0.9584

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