GENERAL INFO

Title: /Water/TS_water ch3cn-oh-ts_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/32417
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C2H4NO
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 Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -208.698062686 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2508 -2.4936 0.0069 4.0970

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.8490 -25.7381 -28.0715 4.5468 -0.0272 -0.0038

JOB |

Energies

Energy Value Units
SCF Done: -208.698062686 Eh
Zero-point correction 0.054416 Eh
Thermal correction to Energy 0.060753 Eh
Thermal correction to Enthalpy 0.061697 Eh
Thermal correction to Gibbs Free Energy 0.025348 Eh
Sum of electronic and zero-point Energies -208.643646 Eh
Sum of electronic and thermal Energies -208.637310 Eh
Sum of electronic and thermal Enthalpies -208.636366 Eh
Sum of electronic and thermal Free Energies -208.672715 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2508 -2.4936 0.0069 4.0970

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.8490 -25.7381 -28.0715 4.5468 -0.0272 -0.0038

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