GENERAL INFO

Title: 000198460
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119368
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 20 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: -425.725404323 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0443 -0.4278 0.3087 0.5294

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.0354 -64.7957 -64.7514 -0.0397 -1.4395 -1.5800

JOB |

Energies

Energy Value Units
SCF Done: -425.725375981 Eh
Zero-point correction 0.273332 Eh
Thermal correction to Energy 0.286906 Eh
Thermal correction to Enthalpy 0.287850 Eh
Thermal correction to Gibbs Free Energy 0.232424 Eh
Sum of electronic and zero-point Energies -425.452044 Eh
Sum of electronic and thermal Energies -425.438470 Eh
Sum of electronic and thermal Enthalpies -425.437526 Eh
Sum of electronic and thermal Free Energies -425.492951 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0367 -0.4629 0.2535 0.5291

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.7935 -64.3490 -65.3983 0.5604 -0.8764 -1.6154

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