GENERAL INFO

Title: ch3nhc-c6h5-ts_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/67055
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C11H12N
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: -481.253892498 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8213 -0.5922 -0.2216 1.0365

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.0159 -77.6700 -80.3406 2.7494 1.0786 1.1882

JOB |

Energies

Energy Value Units
SCF Done: -481.253892498 Eh
Zero-point correction 0.193852 Eh
Thermal correction to Energy 0.205604 Eh
Thermal correction to Enthalpy 0.206549 Eh
Thermal correction to Gibbs Free Energy 0.151931 Eh
Sum of electronic and zero-point Energies -481.060040 Eh
Sum of electronic and thermal Energies -481.048288 Eh
Sum of electronic and thermal Enthalpies -481.047344 Eh
Sum of electronic and thermal Free Energies -481.101961 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8213 -0.5922 -0.2216 1.0365

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.0159 -77.6700 -80.3406 2.7494 1.0786 1.1882

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