GENERAL INFO

Title: 000128926
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67471
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 24 N 2 O 2
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: -844.769969858 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9547 -2.0965 1.1385 3.0842

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.7993 -115.6828 -117.4911 3.0568 -8.6233 1.8103

JOB |

Energies

Energy Value Units
SCF Done: -844.769929793 Eh
Zero-point correction 0.365025 Eh
Thermal correction to Energy 0.386771 Eh
Thermal correction to Enthalpy 0.387715 Eh
Thermal correction to Gibbs Free Energy 0.309395 Eh
Sum of electronic and zero-point Energies -844.404904 Eh
Sum of electronic and thermal Energies -844.383159 Eh
Sum of electronic and thermal Enthalpies -844.382214 Eh
Sum of electronic and thermal Free Energies -844.460535 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2079 1.8020 1.1779 3.0837

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.1160 -113.6737 -118.7535 7.7357 6.0306 -1.2725

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