GENERAL INFO

Title: ch3nc5h5-i-ts_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/66966
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C6H8IN
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: 0 1

Full point group
Full point group C1 NOp 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: -299.657187035 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.9212 -0.0048 0.0110 13.9212

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.9689 -56.0138 -67.6800 -0.0359 0.3405 -0.0011

JOB |

Energies

Energy Value Units
SCF Done: -299.657187035 Eh
Zero-point correction 0.126366 Eh
Thermal correction to Energy 0.134988 Eh
Thermal correction to Enthalpy 0.135932 Eh
Thermal correction to Gibbs Free Energy 0.088584 Eh
Sum of electronic and zero-point Energies -299.530821 Eh
Sum of electronic and thermal Energies -299.522199 Eh
Sum of electronic and thermal Enthalpies -299.521255 Eh
Sum of electronic and thermal Free Energies -299.568603 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.9212 -0.0048 0.0110 13.9213

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.9689 -56.0138 -67.6800 -0.0359 0.3405 -0.0011

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