GENERAL INFO

Title: /Benzene TS_Py_Addition
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/28457
Program: Gaussian 09 EM64L-G09RevD.01
Author: Garay Ruiz, Diego
Formula: C10H15NO3
Calculation type: Geometry optimization TS
Method(s): RwB97XD - Grimme-D2
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 (using non-symmetric T matrix)
Atomic radii SMD-Coulomb.
Solvent Benzene
Eps= 2.270600
Eps(inf)= 2.253301

JOB |

Energies

Energy Value Units
SCF Done: -670.485675983 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5395 2.1340 3.4149 6.0681

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.4299 -81.9369 -77.2891 -4.8277 2.0890 -7.1651

JOB |

Energies

Energy Value Units
SCF Done: -670.485675983 Eh
Zero-point correction 0.243599 Eh
Thermal correction to Energy 0.257449 Eh
Thermal correction to Enthalpy 0.258394 Eh
Thermal correction to Gibbs Free Energy 0.202463 Eh
Sum of electronic and zero-point Energies -670.242077 Eh
Sum of electronic and thermal Energies -670.228227 Eh
Sum of electronic and thermal Enthalpies -670.227282 Eh
Sum of electronic and thermal Free Energies -670.283213 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5395 2.1340 3.4149 6.0681

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.4299 -81.9369 -77.2891 -4.8277 2.0890 -7.1651

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