GENERAL INFO

Title: 000164852
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104113
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: -423.293872350 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0424 1.4108 -0.3118 1.4454

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.9995 -62.0246 -62.3455 2.4030 0.4719 -1.1786

JOB |

Energies

Energy Value Units
SCF Done: -423.293810377 Eh
Zero-point correction 0.231902 Eh
Thermal correction to Energy 0.241984 Eh
Thermal correction to Enthalpy 0.242929 Eh
Thermal correction to Gibbs Free Energy 0.196136 Eh
Sum of electronic and zero-point Energies -423.061909 Eh
Sum of electronic and thermal Energies -423.051826 Eh
Sum of electronic and thermal Enthalpies -423.050882 Eh
Sum of electronic and thermal Free Energies -423.097675 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0643 1.4346 -0.1605 1.4450

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.9591 -61.8972 -62.5823 2.3350 0.7684 -1.0086

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