GENERAL INFO

Title: /Aniline/Catalyzed/TBD/AD AD
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/172
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: -1107.81629772 Eh

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9648 -2.1562 -2.5085 3.4457

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.0541 -142.5637 -140.9000 -11.1139 -10.2541 1.9652

JOB |

Energies

Energy Value Units
SCF Done: -1107.81629772 Eh
Zero-point correction 0.418567 Eh
Thermal correction to Energy 0.442377 Eh
Thermal correction to Enthalpy 0.443322 Eh
Thermal correction to Gibbs Free Energy 0.361674 Eh
Sum of electronic and zero-point Energies -1107.397731 Eh
Sum of electronic and thermal Energies -1107.373920 Eh
Sum of electronic and thermal Enthalpies -1107.372976 Eh
Sum of electronic and thermal Free Energies -1107.454624 Eh

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8982 -0.8508 -5.7176 6.4664

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.4587 -143.2857 -141.6221 1.5613 -15.4618 3.5968

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