GENERAL INFO

Title: 000066919
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39016
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: -464.963986017 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0755 0.5828 -0.5593 0.8113

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.0635 -72.5345 -71.6193 -2.1617 -1.6847 -1.3599

JOB |

Energies

Energy Value Units
SCF Done: -464.963950634 Eh
Zero-point correction 0.300886 Eh
Thermal correction to Energy 0.316040 Eh
Thermal correction to Enthalpy 0.316984 Eh
Thermal correction to Gibbs Free Energy 0.257422 Eh
Sum of electronic and zero-point Energies -464.663065 Eh
Sum of electronic and thermal Energies -464.647911 Eh
Sum of electronic and thermal Enthalpies -464.646966 Eh
Sum of electronic and thermal Free Energies -464.706528 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0856 -0.7615 0.2660 0.8112

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.2114 -71.3426 -72.7548 1.3289 2.5220 -1.0936

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