GENERAL INFO

Title: 000186387
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110483
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 25 N 3 O 5
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: -1125.57050711 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1478 3.7611 -5.4474 7.3300

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.9056 -155.2815 -156.8874 -5.7160 -9.3394 18.3496

JOB |

Energies

Energy Value Units
SCF Done: -1125.57047015 Eh
Zero-point correction 0.394032 Eh
Thermal correction to Energy 0.419988 Eh
Thermal correction to Enthalpy 0.420933 Eh
Thermal correction to Gibbs Free Energy 0.337244 Eh
Sum of electronic and zero-point Energies -1125.176439 Eh
Sum of electronic and thermal Energies -1125.150482 Eh
Sum of electronic and thermal Enthalpies -1125.149538 Eh
Sum of electronic and thermal Free Energies -1125.233226 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8196 -6.2527 0.2126 7.3301

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.8718 -167.9689 -142.0553 10.9751 2.8519 11.5660

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