GENERAL INFO

Title: 000034587
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28048
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -844.836740293 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8551 -1.3258 1.9055 3.6797

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.2965 -117.6762 -112.8691 0.3965 -0.4618 -4.6684

JOB |

Energies

Energy Value Units
SCF Done: -844.836686609 Eh
Zero-point correction 0.366813 Eh
Thermal correction to Energy 0.388484 Eh
Thermal correction to Enthalpy 0.389428 Eh
Thermal correction to Gibbs Free Energy 0.314752 Eh
Sum of electronic and zero-point Energies -844.469874 Eh
Sum of electronic and thermal Energies -844.448203 Eh
Sum of electronic and thermal Enthalpies -844.447259 Eh
Sum of electronic and thermal Free Energies -844.521935 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8150 -2.2717 -0.6754 3.6798

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.2520 -110.9081 -119.9504 1.3883 0.2199 2.3395

Report data Creative Commons License
This HTML file Creative Commons License