GENERAL INFO

Title: 000087978
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56821
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: -579.114086294 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 -0.1591 0.0000 0.1591

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.8561 -81.9363 -90.5159 -0.0003 0.3065 -0.0041

JOB |

Energies

Energy Value Units
SCF Done: -579.114080349 Eh
Zero-point correction 0.318719 Eh
Thermal correction to Energy 0.335229 Eh
Thermal correction to Enthalpy 0.336174 Eh
Thermal correction to Gibbs Free Energy 0.274758 Eh
Sum of electronic and zero-point Energies -578.795362 Eh
Sum of electronic and thermal Energies -578.778851 Eh
Sum of electronic and thermal Enthalpies -578.777907 Eh
Sum of electronic and thermal Free Energies -578.839322 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 0.1591 0.0001 0.1591

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.8612 -81.9394 -90.5113 0.0003 -0.2963 0.0002

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