GENERAL INFO

Title: /Water/TS_water ch3cn-f-ts_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/32450
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C2H3FN
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: -232.751343133 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2820 -0.0092 -0.0020 4.2820

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.3048 -25.7565 -25.7555 -0.0043 -0.0009 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -232.751343133 Eh
Zero-point correction 0.043977 Eh
Thermal correction to Energy 0.049574 Eh
Thermal correction to Enthalpy 0.050518 Eh
Thermal correction to Gibbs Free Energy 0.015613 Eh
Sum of electronic and zero-point Energies -232.707366 Eh
Sum of electronic and thermal Energies -232.701769 Eh
Sum of electronic and thermal Enthalpies -232.700825 Eh
Sum of electronic and thermal Free Energies -232.735730 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2820 -0.0092 -0.0020 4.2820

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.3048 -25.7565 -25.7555 -0.0043 -0.0009 0.0000

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