GENERAL INFO

Title: 000177009
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105249
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 22 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: -579.163158471 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.1837 0.0000 0.1837

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.0573 -84.1880 -89.4328 -0.0001 2.1917 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -579.163161007 Eh
Zero-point correction 0.326525 Eh
Thermal correction to Energy 0.338897 Eh
Thermal correction to Enthalpy 0.339841 Eh
Thermal correction to Gibbs Free Energy 0.288817 Eh
Sum of electronic and zero-point Energies -578.836636 Eh
Sum of electronic and thermal Energies -578.824264 Eh
Sum of electronic and thermal Enthalpies -578.823320 Eh
Sum of electronic and thermal Free Energies -578.874344 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.1837 0.0000 0.1837

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.0334 -84.1919 -89.4565 0.0000 -2.1623 0.0001

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