GENERAL INFO

Title: 000167894
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103236
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 26 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: -619.598212842 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -0.0001 0.4326 0.4326

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.5698 -96.7977 -94.0195 1.3226 -0.0002 -0.0005

JOB |

Energies

Energy Value Units
SCF Done: -619.598221351 Eh
Zero-point correction 0.371627 Eh
Thermal correction to Energy 0.388455 Eh
Thermal correction to Enthalpy 0.389399 Eh
Thermal correction to Gibbs Free Energy 0.327780 Eh
Sum of electronic and zero-point Energies -619.226594 Eh
Sum of electronic and thermal Energies -619.209767 Eh
Sum of electronic and thermal Enthalpies -619.208823 Eh
Sum of electronic and thermal Free Energies -619.270442 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 0.0001 -0.4326 0.4326

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.5786 -96.7887 -94.0524 -1.3402 0.0002 -0.0005

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