GENERAL INFO

Title: 000142347
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76461
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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -738.515338051 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0103 0.0002 0.5333 0.5334

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.8951 -118.0678 -115.7333 -3.0025 -0.0032 -0.0259

JOB |

Energies

Energy Value Units
SCF Done: -738.515230395 Eh
Zero-point correction 0.468345 Eh
Thermal correction to Energy 0.492922 Eh
Thermal correction to Enthalpy 0.493866 Eh
Thermal correction to Gibbs Free Energy 0.414637 Eh
Sum of electronic and zero-point Energies -738.046885 Eh
Sum of electronic and thermal Energies -738.022309 Eh
Sum of electronic and thermal Enthalpies -738.021364 Eh
Sum of electronic and thermal Free Energies -738.100593 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0109 0.5326 -0.0009 0.5328

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.3861 -115.7184 -118.5815 -0.0052 2.5689 0.0234

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