GENERAL INFO

Title: 000052094
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37236
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 22 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: -843.622282012 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7463 0.6600 4.1354 4.2537

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.5616 -99.2631 -121.4457 -5.1587 1.6904 -3.0635

JOB |

Energies

Energy Value Units
SCF Done: -843.622248021 Eh
Zero-point correction 0.347015 Eh
Thermal correction to Energy 0.365962 Eh
Thermal correction to Enthalpy 0.366906 Eh
Thermal correction to Gibbs Free Energy 0.295997 Eh
Sum of electronic and zero-point Energies -843.275233 Eh
Sum of electronic and thermal Energies -843.256286 Eh
Sum of electronic and thermal Enthalpies -843.255342 Eh
Sum of electronic and thermal Free Energies -843.326251 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8084 -0.1347 -4.1742 4.2539

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.9267 -99.1408 -122.3332 5.1432 -1.3087 0.2024

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