GENERAL INFO

Title: 000071630
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46304
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 24 N 2 O 3
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: -919.961402606 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4925 -2.5673 -0.7851 7.0257

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.8661 -115.2605 -124.3765 17.3436 4.2475 -0.9929

JOB |

Energies

Energy Value Units
SCF Done: -919.961403620 Eh
Zero-point correction 0.370077 Eh
Thermal correction to Energy 0.393158 Eh
Thermal correction to Enthalpy 0.394102 Eh
Thermal correction to Gibbs Free Energy 0.314473 Eh
Sum of electronic and zero-point Energies -919.591327 Eh
Sum of electronic and thermal Energies -919.568246 Eh
Sum of electronic and thermal Enthalpies -919.567302 Eh
Sum of electronic and thermal Free Energies -919.646931 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4876 -2.5677 0.8236 7.0257

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.6715 -115.4851 -124.5241 -17.5605 4.5370 1.2423

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