GENERAL INFO

Title: /Aniline/Catalyzed/TBD/TS2_freq TS2-freq
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/179
Program: Gaussian 09 EM64L-G09RevD.01
Author: González Fabra, Joan
Formula: C 17 H 26 N 4 O 3
Calculation type: Single point Structure
Method(s): RB97D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

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: -1107.80702412 Eh
Zero-point correction 0.416491 Eh
Thermal correction to Energy 0.439469 Eh
Thermal correction to Enthalpy 0.440413 Eh
Thermal correction to Gibbs Free Energy 0.362193 Eh
Sum of electronic and zero-point Energies -1107.390533 Eh
Sum of electronic and thermal Energies -1107.367555 Eh
Sum of electronic and thermal Enthalpies -1107.366611 Eh
Sum of electronic and thermal Free Energies -1107.444831 Eh

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.0508 6.0998 -5.7433 14.6770

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.2929 -140.5937 -136.7694 7.1963 -19.3394 -0.1719

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