GENERAL INFO

Title: 000128287
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66199
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 25 N 3 O 4
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
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

JOB |

Energies

Energy Value Units
SCF Done: -1126.57099957 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7957 3.8430 0.6166 5.4366

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.6474 -134.8693 -139.4925 -1.0493 -1.4093 -6.2447

JOB |

Energies

Energy Value Units
SCF Done: -1126.57089630 Eh
Zero-point correction 0.404071 Eh
Thermal correction to Energy 0.430037 Eh
Thermal correction to Enthalpy 0.430981 Eh
Thermal correction to Gibbs Free Energy 0.343911 Eh
Sum of electronic and zero-point Energies -1126.166825 Eh
Sum of electronic and thermal Energies -1126.140860 Eh
Sum of electronic and thermal Enthalpies -1126.139916 Eh
Sum of electronic and thermal Free Energies -1126.226985 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8938 -3.3848 1.7121 5.4360

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.7322 -131.1756 -142.7559 -1.6695 0.2614 4.7853

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