GENERAL INFO

Title: 000018109
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15768
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 24 N 2 O 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -807.749548306 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0878 2.9071 -0.5076 3.6149

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.5805 -125.8287 -110.5080 -2.2285 -2.9573 0.1934

JOB |

Energies

Energy Value Units
SCF Done: -807.749544666 Eh
Zero-point correction 0.372797 Eh
Thermal correction to Energy 0.391579 Eh
Thermal correction to Enthalpy 0.392523 Eh
Thermal correction to Gibbs Free Energy 0.324484 Eh
Sum of electronic and zero-point Energies -807.376748 Eh
Sum of electronic and thermal Energies -807.357966 Eh
Sum of electronic and thermal Enthalpies -807.357022 Eh
Sum of electronic and thermal Free Energies -807.425061 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0044 -2.9286 0.6861 3.6146

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.4576 -124.9982 -110.6116 3.7893 3.0448 1.7471

Report data Creative Commons License
This HTML file Creative Commons License