GENERAL INFO

Title: 000265150
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166842
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H24N2
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: -580.304770783 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -1.9398 0.0001 1.9398

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.9587 -88.6609 -87.7689 -0.0001 -2.1708 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -580.304749157 Eh
Zero-point correction 0.341274 Eh
Thermal correction to Energy 0.357773 Eh
Thermal correction to Enthalpy 0.358718 Eh
Thermal correction to Gibbs Free Energy 0.297350 Eh
Sum of electronic and zero-point Energies -579.963475 Eh
Sum of electronic and thermal Energies -579.946976 Eh
Sum of electronic and thermal Enthalpies -579.946032 Eh
Sum of electronic and thermal Free Energies -580.007399 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -1.9398 0.0000 1.9398

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.8307 -89.0722 -87.8969 0.0000 -2.1432 0.0000

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