GENERAL INFO

Title: /Aniline/Catalyzed/TBD/Int1 Int1
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/176
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: -1107.79889054 Eh

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.1600 -1.1145 5.7201 10.8567

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.7874 -138.7796 -136.3132 4.0123 13.1992 2.9440

JOB |

Energies

Energy Value Units
SCF Done: -1107.79889054 Eh
Zero-point correction 0.419199 Eh
Thermal correction to Energy 0.440490 Eh
Thermal correction to Enthalpy 0.441434 Eh
Thermal correction to Gibbs Free Energy 0.368860 Eh
Sum of electronic and zero-point Energies -1107.379691 Eh
Sum of electronic and thermal Energies -1107.358400 Eh
Sum of electronic and thermal Enthalpies -1107.357456 Eh
Sum of electronic and thermal Free Energies -1107.430031 Eh

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.3922 -0.8633 4.2748 12.1985

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.0489 -143.2009 -135.1346 -7.4263 10.1212 -8.1272

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