GENERAL INFO

Title: 000028971
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22680
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 14 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: -346.020111847 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9188 -1.0234 0.4746 2.2258

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.2808 -54.0558 -47.9843 -7.2482 3.2827 0.8220

JOB |

Energies

Energy Value Units
SCF Done: -346.020110488 Eh
Zero-point correction 0.197576 Eh
Thermal correction to Energy 0.207337 Eh
Thermal correction to Enthalpy 0.208281 Eh
Thermal correction to Gibbs Free Energy 0.162750 Eh
Sum of electronic and zero-point Energies -345.822535 Eh
Sum of electronic and thermal Energies -345.812774 Eh
Sum of electronic and thermal Enthalpies -345.811830 Eh
Sum of electronic and thermal Free Energies -345.857361 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9512 0.9619 -0.4710 2.2258

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.8244 -53.6297 -47.9220 7.2733 -3.4933 0.7822

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