GENERAL INFO

Title: 000047131
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30532
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 34 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: 2 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -738.019295825 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-15.1379 -1.3424 0.0289 15.1973

Quadrupole moment

XX YY ZZ XY XZ YZ
62.1166 -91.1955 -95.8239 -8.9987 3.7149 -0.6384

JOB |

Energies

Energy Value Units
SCF Done: -738.019234754 Eh
Zero-point correction 0.487313 Eh
Thermal correction to Energy 0.506626 Eh
Thermal correction to Enthalpy 0.507570 Eh
Thermal correction to Gibbs Free Energy 0.440516 Eh
Sum of electronic and zero-point Energies -737.531922 Eh
Sum of electronic and thermal Energies -737.512609 Eh
Sum of electronic and thermal Enthalpies -737.511665 Eh
Sum of electronic and thermal Free Energies -737.578719 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.9499 -1.4270 0.0468 14.0228

Quadrupole moment

XX YY ZZ XY XZ YZ
58.7012 -91.2621 -95.9127 8.6032 0.2099 -0.3999

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