GENERAL INFO

Title: 000048422
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30413
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 23 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: -1087.28468476 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6285 2.5236 -0.3916 5.2863

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.1575 -141.7776 -138.6258 5.6162 -0.5000 -3.8371

JOB |

Energies

Energy Value Units
SCF Done: -1087.28461804 Eh
Zero-point correction 0.373942 Eh
Thermal correction to Energy 0.398872 Eh
Thermal correction to Enthalpy 0.399816 Eh
Thermal correction to Gibbs Free Energy 0.316870 Eh
Sum of electronic and zero-point Energies -1086.910676 Eh
Sum of electronic and thermal Energies -1086.885746 Eh
Sum of electronic and thermal Enthalpies -1086.884802 Eh
Sum of electronic and thermal Free Energies -1086.967748 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4635 2.5197 -1.2953 5.2867

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.4774 -143.1400 -137.2401 5.0599 -2.4096 -3.2909

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