GENERAL INFO

Title: 000049122
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29936
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 22 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: -843.633858760 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5585 -1.9302 2.2772 3.3675

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.5434 -101.5913 -118.4887 -5.6362 5.3526 -1.6717

JOB |

Energies

Energy Value Units
SCF Done: -843.633949059 Eh
Zero-point correction 0.346662 Eh
Thermal correction to Energy 0.366098 Eh
Thermal correction to Enthalpy 0.367042 Eh
Thermal correction to Gibbs Free Energy 0.297945 Eh
Sum of electronic and zero-point Energies -843.287287 Eh
Sum of electronic and thermal Energies -843.267851 Eh
Sum of electronic and thermal Enthalpies -843.266907 Eh
Sum of electronic and thermal Free Energies -843.336004 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7286 -1.5853 2.4160 3.3673

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.5952 -103.3802 -118.3029 -4.7773 5.8269 -2.0679

Report data Creative Commons License
This HTML file Creative Commons License