GENERAL INFO

Title: 000050689
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32750
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 24 N 2 O 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: -882.908259646 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2807 3.6901 1.7801 4.6891

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.2667 -119.1184 -124.9158 -18.9032 -3.3020 -1.1453

JOB |

Energies

Energy Value Units
SCF Done: -882.908148759 Eh
Zero-point correction 0.376246 Eh
Thermal correction to Energy 0.395927 Eh
Thermal correction to Enthalpy 0.396871 Eh
Thermal correction to Gibbs Free Energy 0.326575 Eh
Sum of electronic and zero-point Energies -882.531903 Eh
Sum of electronic and thermal Energies -882.512222 Eh
Sum of electronic and thermal Enthalpies -882.511278 Eh
Sum of electronic and thermal Free Energies -882.581573 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2537 3.8512 1.4413 4.6891

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.7760 -119.3467 -124.6202 -20.1284 -1.7162 -1.6841

Report data Creative Commons License
This HTML file Creative Commons License