GENERAL INFO

Title: /Aniline/Catalyzed/TBD/Int3 Int3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/173
Program: Gaussian 09 EM64L-G09RevD.01
Author: González Fabra, Joan
Formula: C 17 H 26 N 4 O 3
Calculation type: Geometry optimization Structure
Method(s): RB97D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (calculation did not converge)

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: -1107.80716653 Eh

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.6685 5.3195 -5.7772 14.9052

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.4453 -141.1245 -137.6619 7.6834 -20.9774 -1.6885

JOB |

Energies

Energy Value Units
SCF Done: -1107.80716653 Eh
Zero-point correction 0.417785 Eh
Thermal correction to Energy 0.440698 Eh
Thermal correction to Enthalpy 0.441642 Eh
Thermal correction to Gibbs Free Energy 0.364152 Eh
Sum of electronic and zero-point Energies -1107.389382 Eh
Sum of electronic and thermal Energies -1107.366469 Eh
Sum of electronic and thermal Enthalpies -1107.365524 Eh
Sum of electronic and thermal Free Energies -1107.443015 Eh

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.6706 5.3166 -5.7774 14.9060

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.4487 -141.1226 -137.6620 7.6845 -20.9790 -1.6949

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