GENERAL INFO

Title: 000066020
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39725
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 22 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: -464.971267267 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0123 -1.0024 0.0021 1.0025

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.2247 -71.8924 -72.3372 0.0277 -0.6725 -0.0044

JOB |

Energies

Energy Value Units
SCF Done: -464.971288731 Eh
Zero-point correction 0.300626 Eh
Thermal correction to Energy 0.315852 Eh
Thermal correction to Enthalpy 0.316796 Eh
Thermal correction to Gibbs Free Energy 0.257845 Eh
Sum of electronic and zero-point Energies -464.670662 Eh
Sum of electronic and thermal Energies -464.655437 Eh
Sum of electronic and thermal Enthalpies -464.654493 Eh
Sum of electronic and thermal Free Energies -464.713444 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0024 -0.0061 -1.0030 1.0030

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.3938 -72.1694 -71.9956 0.9739 -0.0039 0.0014

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