GENERAL INFO

Title: 000050811
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32678
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: -844.843928381 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6842 1.4445 0.9546 2.4155

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.2016 -115.3309 -119.3350 4.3738 1.1426 -1.7825

JOB |

Energies

Energy Value Units
SCF Done: -844.843921750 Eh
Zero-point correction 0.366940 Eh
Thermal correction to Energy 0.388552 Eh
Thermal correction to Enthalpy 0.389496 Eh
Thermal correction to Gibbs Free Energy 0.314185 Eh
Sum of electronic and zero-point Energies -844.476982 Eh
Sum of electronic and thermal Energies -844.455370 Eh
Sum of electronic and thermal Enthalpies -844.454426 Eh
Sum of electronic and thermal Free Energies -844.529736 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6809 1.4885 0.8906 2.4154

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.3066 -115.5721 -119.3051 3.8477 1.1020 -2.0257

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