GENERAL INFO

Title: /Water/TS_water ch3cn-och3-ts_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/32413
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C3H6NO
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: -248.005697596 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5812 -1.2085 0.1057 1.3451

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.4135 -34.3771 -35.4441 4.7109 -6.2619 0.5025

JOB |

Energies

Energy Value Units
SCF Done: -248.005697596 Eh
Zero-point correction 0.083391 Eh
Thermal correction to Energy 0.090931 Eh
Thermal correction to Enthalpy 0.091875 Eh
Thermal correction to Gibbs Free Energy 0.051409 Eh
Sum of electronic and zero-point Energies -247.922307 Eh
Sum of electronic and thermal Energies -247.914767 Eh
Sum of electronic and thermal Enthalpies -247.913822 Eh
Sum of electronic and thermal Free Energies -247.954288 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5812 -1.2085 0.1057 1.3451

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.4135 -34.3771 -35.4441 4.7109 -6.2619 0.5025

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