GENERAL INFO

Title: /Aniline/Uncatalyzed/TS TS
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/190
Program: Gaussian 09 EM64L-G09RevD.01
Author: González Fabra, Joan
Formula: C 10 H 13 N 1 O 3
Calculation type: Geometry optimization TS
Method(s): RB97D3
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 Aniline
Eps= 6.888200
Eps(inf)= 2.516348

JOB |

Energies

Energy Value Units
SCF Done: -669.055307491 Eh

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1155 3.1787 -6.3728 7.2084

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.8235 -76.1756 -90.7476 1.7078 -6.9596 -1.3429

JOB |

Energies

Energy Value Units
SCF Done: -669.055307491 Eh
Zero-point correction 0.213472 Eh
Thermal correction to Energy 0.226103 Eh
Thermal correction to Enthalpy 0.227048 Eh
Thermal correction to Gibbs Free Energy 0.172983 Eh
Sum of electronic and zero-point Energies -668.841836 Eh
Sum of electronic and thermal Energies -668.829204 Eh
Sum of electronic and thermal Enthalpies -668.828260 Eh
Sum of electronic and thermal Free Energies -668.882324 Eh

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3401 4.2589 -4.6615 6.7338

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.1538 -76.1673 -90.3986 4.8618 -4.5155 -4.9694

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