GENERAL INFO

Title: 000223667
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131626
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: -580.355636855 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0003 -0.0026 1.3805 1.3805

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.1260 -88.1363 -90.3999 -6.1905 -0.0076 0.0005

JOB |

Energies

Energy Value Units
SCF Done: -580.355654730 Eh
Zero-point correction 0.347994 Eh
Thermal correction to Energy 0.362230 Eh
Thermal correction to Enthalpy 0.363174 Eh
Thermal correction to Gibbs Free Energy 0.306468 Eh
Sum of electronic and zero-point Energies -580.007661 Eh
Sum of electronic and thermal Energies -579.993425 Eh
Sum of electronic and thermal Enthalpies -579.992481 Eh
Sum of electronic and thermal Free Energies -580.049187 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0007 0.0002 -1.3804 1.3804

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.9573 -88.3055 -90.4438 6.0777 -0.0029 -0.0007

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