GENERAL INFO

Title: 000238370
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145583
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H26N2O
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: -808.916581840 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3872 0.0365 1.0475 2.6072

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.4039 -110.9414 -117.4789 -3.7925 -1.1260 -0.9117

JOB |

Energies

Energy Value Units
SCF Done: -808.916400562 Eh
Zero-point correction 0.394794 Eh
Thermal correction to Energy 0.413709 Eh
Thermal correction to Enthalpy 0.414653 Eh
Thermal correction to Gibbs Free Energy 0.348094 Eh
Sum of electronic and zero-point Energies -808.521607 Eh
Sum of electronic and thermal Energies -808.502692 Eh
Sum of electronic and thermal Enthalpies -808.501748 Eh
Sum of electronic and thermal Free Energies -808.568307 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2842 -0.1444 -1.2482 2.6070

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.9648 -110.3802 -117.7142 3.9838 -0.1799 0.9882

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