GENERAL INFO

Title: 000041336
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27465
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 24 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: -618.429545953 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1538 0.9941 0.9472 2.5542

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.7436 -93.1387 -91.4236 -1.3250 0.8937 3.0332

JOB |

Energies

Energy Value Units
SCF Done: -618.429542339 Eh
Zero-point correction 0.352887 Eh
Thermal correction to Energy 0.367974 Eh
Thermal correction to Enthalpy 0.368918 Eh
Thermal correction to Gibbs Free Energy 0.309916 Eh
Sum of electronic and zero-point Energies -618.076655 Eh
Sum of electronic and thermal Energies -618.061568 Eh
Sum of electronic and thermal Enthalpies -618.060624 Eh
Sum of electronic and thermal Free Energies -618.119627 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1601 -0.9675 -0.9602 2.5542

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.7946 -93.1791 -91.3882 1.3518 -0.9129 3.0254

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