GENERAL INFO

Title: 000044605
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28649
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: -882.899664473 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6785 1.5928 2.1557 3.1625

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.6614 -119.7158 -119.0888 -0.0864 4.5431 2.8370

JOB |

Energies

Energy Value Units
SCF Done: -882.899694202 Eh
Zero-point correction 0.376746 Eh
Thermal correction to Energy 0.396771 Eh
Thermal correction to Enthalpy 0.397715 Eh
Thermal correction to Gibbs Free Energy 0.323960 Eh
Sum of electronic and zero-point Energies -882.522948 Eh
Sum of electronic and thermal Energies -882.502923 Eh
Sum of electronic and thermal Enthalpies -882.501979 Eh
Sum of electronic and thermal Free Energies -882.575734 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6953 2.3428 -1.2815 3.1631

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.5649 -117.5108 -121.1486 -2.2709 4.7313 -2.1542

Report data Creative Commons License
This HTML file Creative Commons License