GENERAL INFO

Title: 000056145
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36699
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -730.651964432 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8908 0.4468 0.4800 2.0013

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.2943 -92.2609 -99.7441 2.3419 -2.1760 3.5334

JOB |

Energies

Energy Value Units
SCF Done: -730.651939923 Eh
Zero-point correction 0.351849 Eh
Thermal correction to Energy 0.370022 Eh
Thermal correction to Enthalpy 0.370966 Eh
Thermal correction to Gibbs Free Energy 0.303942 Eh
Sum of electronic and zero-point Energies -730.300091 Eh
Sum of electronic and thermal Energies -730.281918 Eh
Sum of electronic and thermal Enthalpies -730.280974 Eh
Sum of electronic and thermal Free Energies -730.347998 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7971 0.7256 -0.4995 2.0014

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.5566 -91.0760 -101.4899 -1.1499 -1.1073 1.6811

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