GENERAL INFO

Title: 000019156
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13053
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: -580.318654774 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7197 -3.2293 2.9834 4.4550

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.6332 -94.0033 -94.0694 0.3236 -4.2587 6.0887

JOB |

Energies

Energy Value Units
SCF Done: -580.318615019 Eh
Zero-point correction 0.338521 Eh
Thermal correction to Energy 0.356863 Eh
Thermal correction to Enthalpy 0.357807 Eh
Thermal correction to Gibbs Free Energy 0.292965 Eh
Sum of electronic and zero-point Energies -579.980094 Eh
Sum of electronic and thermal Energies -579.961752 Eh
Sum of electronic and thermal Enthalpies -579.960808 Eh
Sum of electronic and thermal Free Energies -580.025650 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5404 1.8306 -4.0259 4.4554

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.4461 -89.7306 -99.5269 1.5108 3.6663 4.5667

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