GENERAL INFO

Title: 000044652
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28621
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 16 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: -347.227055002 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6192 1.4754 0.5732 1.6997

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.5844 -50.2706 -53.4613 2.3739 2.5201 0.8870

JOB |

Energies

Energy Value Units
SCF Done: -347.226930056 Eh
Zero-point correction 0.217678 Eh
Thermal correction to Energy 0.228779 Eh
Thermal correction to Enthalpy 0.229723 Eh
Thermal correction to Gibbs Free Energy 0.180961 Eh
Sum of electronic and zero-point Energies -347.009252 Eh
Sum of electronic and thermal Energies -346.998151 Eh
Sum of electronic and thermal Enthalpies -346.997207 Eh
Sum of electronic and thermal Free Energies -347.045969 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6524 -1.5512 0.2374 1.6995

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.8294 -50.0589 -53.5473 2.8683 -2.1256 -0.2764

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