GENERAL INFO

Title: 000017672
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11569
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 36 N 1
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -837.094049874 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
29.2828 -0.1810 -0.2447 29.2843

Quadrupole moment

XX YY ZZ XY XZ YZ
97.2857 -126.3825 -117.5742 11.2383 0.7156 -2.5324

JOB |

Energies

Energy Value Units
SCF Done: -837.094048833 Eh
Zero-point correction 0.517401 Eh
Thermal correction to Energy 0.542647 Eh
Thermal correction to Enthalpy 0.543591 Eh
Thermal correction to Gibbs Free Energy 0.456952 Eh
Sum of electronic and zero-point Energies -836.576648 Eh
Sum of electronic and thermal Energies -836.551402 Eh
Sum of electronic and thermal Enthalpies -836.550457 Eh
Sum of electronic and thermal Free Energies -836.637097 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-30.7846 -0.1891 0.2383 30.7861

Quadrupole moment

XX YY ZZ XY XZ YZ
116.0523 -126.5516 -117.3894 -11.2338 0.2042 2.1792

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