GENERAL INFO

Title: 000024152
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17818
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: -424.530684155 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0674 -0.2527 -0.0917 0.2771

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.7809 -61.9264 -63.0338 0.2770 0.0693 -7.5068

JOB |

Energies

Energy Value Units
SCF Done: -424.530615399 Eh
Zero-point correction 0.250351 Eh
Thermal correction to Energy 0.263430 Eh
Thermal correction to Enthalpy 0.264375 Eh
Thermal correction to Gibbs Free Energy 0.212854 Eh
Sum of electronic and zero-point Energies -424.280264 Eh
Sum of electronic and thermal Energies -424.267185 Eh
Sum of electronic and thermal Enthalpies -424.266241 Eh
Sum of electronic and thermal Free Energies -424.317762 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0662 0.2407 -0.1205 0.2772

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.7801 -60.1714 -64.7739 0.2203 -0.0784 7.1607

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