GENERAL INFO

Title: /Aniline/Catalyzed/TBD/Product P+TBD
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/171
Program: Gaussian 09 EM64L-G09RevD.01
Author: González Fabra, Joan
Formula: C 17 H 26 N 4 O 3
Calculation type: Geometry optimization Minimum
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: -1107.81485137 Eh

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.7202 -6.4615 -4.7363 11.8417

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.5353 -133.3524 -137.9825 7.8186 9.2160 -8.3918

JOB |

Energies

Energy Value Units
SCF Done: -1107.81485137 Eh
Zero-point correction 0.420071 Eh
Thermal correction to Energy 0.443868 Eh
Thermal correction to Enthalpy 0.444812 Eh
Thermal correction to Gibbs Free Energy 0.364969 Eh
Sum of electronic and zero-point Energies -1107.394781 Eh
Sum of electronic and thermal Energies -1107.370983 Eh
Sum of electronic and thermal Enthalpies -1107.370039 Eh
Sum of electronic and thermal Free Energies -1107.449883 Eh

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.6949 -6.5123 -4.7396 11.8522

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.4608 -133.4640 -137.9632 7.9178 9.0821 -8.4282

Report data Creative Commons License
This HTML file Creative Commons License