GENERAL INFO

Title: 000018434
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13528
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: -580.312152215 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0979 0.0164 -0.2865 0.3032

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.0398 -85.5579 -91.0794 0.6166 -4.0047 0.1627

JOB |

Energies

Energy Value Units
SCF Done: -580.312309185 Eh
Zero-point correction 0.346574 Eh
Thermal correction to Energy 0.360691 Eh
Thermal correction to Enthalpy 0.361636 Eh
Thermal correction to Gibbs Free Energy 0.306641 Eh
Sum of electronic and zero-point Energies -579.965735 Eh
Sum of electronic and thermal Energies -579.951618 Eh
Sum of electronic and thermal Enthalpies -579.950674 Eh
Sum of electronic and thermal Free Energies -580.005668 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0944 -0.0962 0.2723 0.3039

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.9142 -86.0939 -90.6592 -1.6907 3.6038 1.6629

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