GENERAL INFO

Title: 000254294
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157506
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H24N2O2
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: -768.718217358 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9585 -0.0892 -1.5820 2.5192

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.9788 -103.3241 -110.1490 -8.2812 -2.0389 -6.0008

JOB |

Energies

Energy Value Units
SCF Done: -768.718088125 Eh
Zero-point correction 0.357711 Eh
Thermal correction to Energy 0.375636 Eh
Thermal correction to Enthalpy 0.376580 Eh
Thermal correction to Gibbs Free Energy 0.310000 Eh
Sum of electronic and zero-point Energies -768.360377 Eh
Sum of electronic and thermal Energies -768.342452 Eh
Sum of electronic and thermal Enthalpies -768.341508 Eh
Sum of electronic and thermal Free Energies -768.408088 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0494 0.3918 1.4124 2.5196

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.3023 -105.7518 -104.7462 11.4891 -0.1893 -6.8834

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