GENERAL INFO

Title: 000152643
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98630
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: -345.991257133 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2863 0.9218 2.0627 2.2774

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.2852 -51.2184 -50.9156 5.6619 -0.4435 -0.4260

JOB |

Energies

Energy Value Units
SCF Done: -345.991241904 Eh
Zero-point correction 0.196184 Eh
Thermal correction to Energy 0.206177 Eh
Thermal correction to Enthalpy 0.207121 Eh
Thermal correction to Gibbs Free Energy 0.160405 Eh
Sum of electronic and zero-point Energies -345.795058 Eh
Sum of electronic and thermal Energies -345.785065 Eh
Sum of electronic and thermal Enthalpies -345.784121 Eh
Sum of electronic and thermal Free Energies -345.830837 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3263 0.7741 2.1167 2.2773

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.0579 -51.4272 -51.0908 5.5005 -0.3173 -0.4836

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