GENERAL INFO

Title: 000251279
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155163
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H24N2
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: -504.245629072 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1910 -0.6676 -1.0723 1.7360

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.9186 -80.9367 -79.3613 2.0992 5.3971 -4.9106

JOB |

Energies

Energy Value Units
SCF Done: -504.245597388 Eh
Zero-point correction 0.329994 Eh
Thermal correction to Energy 0.346862 Eh
Thermal correction to Enthalpy 0.347806 Eh
Thermal correction to Gibbs Free Energy 0.284823 Eh
Sum of electronic and zero-point Energies -503.915603 Eh
Sum of electronic and thermal Energies -503.898735 Eh
Sum of electronic and thermal Enthalpies -503.897791 Eh
Sum of electronic and thermal Free Energies -503.960775 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1888 -0.6285 1.0980 1.7360

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.9255 -80.6664 -79.6293 -1.9106 5.4592 4.9925

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