GENERAL INFO

Title: 000132624
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74647
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 25 N 7 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: -1345.24856065 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9185 3.8031 -1.6600 7.2283

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.4884 -153.3622 -167.8534 8.7768 0.9365 1.8118

JOB |

Energies

Energy Value Units
SCF Done: -1345.24857986 Eh
Zero-point correction 0.428938 Eh
Thermal correction to Energy 0.454841 Eh
Thermal correction to Enthalpy 0.455785 Eh
Thermal correction to Gibbs Free Energy 0.371525 Eh
Sum of electronic and zero-point Energies -1344.819642 Eh
Sum of electronic and thermal Energies -1344.793739 Eh
Sum of electronic and thermal Enthalpies -1344.792795 Eh
Sum of electronic and thermal Free Energies -1344.877055 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7080 4.2516 1.2600 7.2281

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.3585 -154.2626 -167.6380 -9.5682 1.8239 -2.1211

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