GENERAL INFO

Title: /DCM/TS_DCM ch3cn-i-ts_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/33489
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 Dichloromethane
Eps= 8.930000
Eps(inf)= 2.028346

JOB |

Energies

Energy Value Units
SCF Done: -144.283594002

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.3112 -0.0187 -0.0139 10.3113

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.8279 -43.5625 -43.5625 -0.1098 -0.0400 -0.0006

JOB |

Energies

Energy Value Units
SCF Done: -144.283594002
Zero-point correction 0.042011 Eh
Thermal correction to Energy 0.048412 Eh
Thermal correction to Enthalpy 0.049356 Eh
Thermal correction to Gibbs Free Energy 0.008713 Eh
Sum of electronic and zero-point Energies -144.241583 Eh
Sum of electronic and thermal Energies -144.235182 Eh
Sum of electronic and thermal Enthalpies -144.234238 Eh
Sum of electronic and thermal Free Energies -144.274881 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.3112 -0.0187 -0.0139 10.3113

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.8279 -43.5625 -43.5625 -0.1098 -0.0400 -0.0006

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