GENERAL INFO

Title: 000140792
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73857
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 18 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: -424.522657169 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6178 -0.4249 1.5932 1.7608

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.3298 -66.1829 -61.8589 1.1914 -0.1893 -0.5873

JOB |

Energies

Energy Value Units
SCF Done: -424.522656396 Eh
Zero-point correction 0.249333 Eh
Thermal correction to Energy 0.262826 Eh
Thermal correction to Enthalpy 0.263770 Eh
Thermal correction to Gibbs Free Energy 0.208537 Eh
Sum of electronic and zero-point Energies -424.273324 Eh
Sum of electronic and thermal Energies -424.259831 Eh
Sum of electronic and thermal Enthalpies -424.258886 Eh
Sum of electronic and thermal Free Energies -424.314119 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5988 -0.4893 1.5819 1.7608

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.3786 -66.1529 -62.1196 1.1652 -0.0629 -0.6945

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