GENERAL INFO

Title: 000167867
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103242
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 16 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: -423.267640523 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2707 0.8231 0.8835 1.2375

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.5356 -63.8407 -60.7604 0.9501 -0.1817 1.0074

JOB |

Energies

Energy Value Units
SCF Done: -423.267669204 Eh
Zero-point correction 0.228637 Eh
Thermal correction to Energy 0.239976 Eh
Thermal correction to Enthalpy 0.240920 Eh
Thermal correction to Gibbs Free Energy 0.191492 Eh
Sum of electronic and zero-point Energies -423.039032 Eh
Sum of electronic and thermal Energies -423.027694 Eh
Sum of electronic and thermal Enthalpies -423.026749 Eh
Sum of electronic and thermal Free Energies -423.076177 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2807 -1.1964 0.1475 1.2377

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.5870 -61.0777 -63.6864 -0.4460 1.0791 1.1145

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