GENERAL INFO

Title: 000007740
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4141
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 24 N 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: -580.256486086 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 0.1863 -0.0002 0.1863

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.2326 -87.1839 -90.7843 0.0003 4.1001 -0.0004

JOB |

Energies

Energy Value Units
SCF Done: -580.256485634 Eh
Zero-point correction 0.337701 Eh
Thermal correction to Energy 0.356617 Eh
Thermal correction to Enthalpy 0.357561 Eh
Thermal correction to Gibbs Free Energy 0.286871 Eh
Sum of electronic and zero-point Energies -579.918785 Eh
Sum of electronic and thermal Energies -579.899869 Eh
Sum of electronic and thermal Enthalpies -579.898925 Eh
Sum of electronic and thermal Free Energies -579.969615 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 -0.1863 0.0002 0.1863

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.2928 -87.1621 -90.7238 0.0001 -4.1984 -0.0003

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