GENERAL INFO

Title: ch3nch-cooch3-ts_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/67090
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C4H7NO2
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: 0 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -361.792744009 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-15.9150 -4.1775 -0.1142 16.4545

Quadrupole moment

XX YY ZZ XY XZ YZ
-2.7979 -50.6507 -41.9493 -4.4009 -0.6163 -0.8956

JOB |

Energies

Energy Value Units
SCF Done: -361.792744009 Eh
Zero-point correction 0.103712 Eh
Thermal correction to Energy 0.113864 Eh
Thermal correction to Enthalpy 0.114808 Eh
Thermal correction to Gibbs Free Energy 0.065785 Eh
Sum of electronic and zero-point Energies -361.689032 Eh
Sum of electronic and thermal Energies -361.678880 Eh
Sum of electronic and thermal Enthalpies -361.677936 Eh
Sum of electronic and thermal Free Energies -361.726959 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-15.9150 -4.1775 -0.1142 16.4545

Quadrupole moment

XX YY ZZ XY XZ YZ
-2.7979 -50.6507 -41.9493 -4.4009 -0.6163 -0.8956

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