GENERAL INFO

Title: 000086547
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58503
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 18 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: -424.506345664 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9189 -0.5058 -0.8116 2.1440

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.7733 -65.9756 -62.9191 1.6140 -1.8433 0.7411

JOB |

Energies

Energy Value Units
SCF Done: -424.506347010 Eh
Zero-point correction 0.249365 Eh
Thermal correction to Energy 0.262790 Eh
Thermal correction to Enthalpy 0.263734 Eh
Thermal correction to Gibbs Free Energy 0.209769 Eh
Sum of electronic and zero-point Energies -424.256982 Eh
Sum of electronic and thermal Energies -424.243557 Eh
Sum of electronic and thermal Enthalpies -424.242613 Eh
Sum of electronic and thermal Free Energies -424.296578 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8932 -0.7148 -0.7091 2.1443

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.7590 -65.4881 -63.4495 1.3521 -2.0948 1.2623

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