GENERAL INFO

Title: ch3nch-c6h5-ts_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/67056
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C8H9N
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

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: -364.927355843 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-16.5620 -4.3391 -0.2989 17.1236

Quadrupole moment

XX YY ZZ XY XZ YZ
-17.0046 -54.3643 -59.8292 4.1196 0.6768 0.0139

JOB |

Energies

Energy Value Units
SCF Done: -364.927355843 Eh
Zero-point correction 0.142020 Eh
Thermal correction to Energy 0.152116 Eh
Thermal correction to Enthalpy 0.153060 Eh
Thermal correction to Gibbs Free Energy 0.103816 Eh
Sum of electronic and zero-point Energies -364.785336 Eh
Sum of electronic and thermal Energies -364.775240 Eh
Sum of electronic and thermal Enthalpies -364.774295 Eh
Sum of electronic and thermal Free Energies -364.823540 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-16.5620 -4.3391 -0.2989 17.1236

Quadrupole moment

XX YY ZZ XY XZ YZ
-17.0046 -54.3643 -59.8292 4.1196 0.6768 0.0139

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