GENERAL INFO

Title: 000090880
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60386
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: -346.047127261 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6849 -0.7305 -0.4401 1.0938

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.4829 -50.9405 -50.7374 -2.6356 2.5630 -1.1827

JOB |

Energies

Energy Value Units
SCF Done: -346.047098235 Eh
Zero-point correction 0.199901 Eh
Thermal correction to Energy 0.208471 Eh
Thermal correction to Enthalpy 0.209415 Eh
Thermal correction to Gibbs Free Energy 0.167244 Eh
Sum of electronic and zero-point Energies -345.847197 Eh
Sum of electronic and thermal Energies -345.838627 Eh
Sum of electronic and thermal Enthalpies -345.837683 Eh
Sum of electronic and thermal Free Energies -345.879854 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6772 0.7168 0.4737 1.0940

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.3836 -50.9359 -50.9238 2.6451 -2.3694 -1.1137

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