GENERAL INFO

Title: 000004613
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8825
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 34 N 1 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1062.28145788 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.9752 -1.1080 0.6313 13.0377

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.3253 -128.6787 -135.0498 13.3323 3.2547 2.0398

JOB |

Energies

Energy Value Units
SCF Done: -1062.28123504 Eh
Zero-point correction 0.523715 Eh
Thermal correction to Energy 0.547407 Eh
Thermal correction to Enthalpy 0.548351 Eh
Thermal correction to Gibbs Free Energy 0.469455 Eh
Sum of electronic and zero-point Energies -1061.757520 Eh
Sum of electronic and thermal Energies -1061.733828 Eh
Sum of electronic and thermal Enthalpies -1061.732884 Eh
Sum of electronic and thermal Free Energies -1061.811780 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.6059 0.7433 1.0865 12.6745

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.0020 -130.3150 -135.6868 7.4266 -1.7363 -0.0999

Report data Creative Commons License
This HTML file Creative Commons License