GENERAL INFO

Title: /Water/TS_water ch3cn-i-ts_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/32270
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C2H3IN
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: -144.287673908 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.3477 0.0057 0.0047 10.3477

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.3659 -43.5004 -43.5004 -0.0073 0.0092 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -144.287673908 Eh
Zero-point correction 0.041968 Eh
Thermal correction to Energy 0.048289 Eh
Thermal correction to Enthalpy 0.049233 Eh
Thermal correction to Gibbs Free Energy 0.009403 Eh
Sum of electronic and zero-point Energies -144.245706 Eh
Sum of electronic and thermal Energies -144.239385 Eh
Sum of electronic and thermal Enthalpies -144.238441 Eh
Sum of electronic and thermal Free Energies -144.278271 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.3477 0.0057 0.0047 10.3477

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.3659 -43.5004 -43.5004 -0.0073 0.0092 -0.0002

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