GENERAL INFO

Title: 000047335
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30322
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: -580.332512344 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2935 0.8065 0.2048 1.5380

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.0115 -89.4907 -86.8073 -1.7898 -0.1581 -0.9405

JOB |

Energies

Energy Value Units
SCF Done: -580.332525064 Eh
Zero-point correction 0.344161 Eh
Thermal correction to Energy 0.359181 Eh
Thermal correction to Enthalpy 0.360125 Eh
Thermal correction to Gibbs Free Energy 0.303720 Eh
Sum of electronic and zero-point Energies -579.988364 Eh
Sum of electronic and thermal Energies -579.973344 Eh
Sum of electronic and thermal Enthalpies -579.972400 Eh
Sum of electronic and thermal Free Energies -580.028805 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2626 -0.8756 0.0638 1.5378

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.8640 -89.8490 -86.5527 -1.7365 -0.2076 0.3782

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