GENERAL INFO

Title: 000172268
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105651
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: -730.521129250 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0005 0.0023 5.0930 5.0930

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.3530 -100.8062 -99.1630 9.8644 -0.0053 0.0020

JOB |

Energies

Energy Value Units
SCF Done: -730.521138198 Eh
Zero-point correction 0.355676 Eh
Thermal correction to Energy 0.371232 Eh
Thermal correction to Enthalpy 0.372177 Eh
Thermal correction to Gibbs Free Energy 0.313412 Eh
Sum of electronic and zero-point Energies -730.165462 Eh
Sum of electronic and thermal Energies -730.149906 Eh
Sum of electronic and thermal Enthalpies -730.148962 Eh
Sum of electronic and thermal Free Energies -730.207726 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0006 5.0930 -0.0003 5.0930

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.6985 -100.3080 -100.4602 -0.0016 -10.1433 -0.0006

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