GENERAL INFO

Title: 000096592
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64189
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: -843.569761717 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6007 1.7612 -1.9483 2.6942

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.7700 -114.3879 -112.0848 6.3164 -5.8519 3.8322

JOB |

Energies

Energy Value Units
SCF Done: -843.569744596 Eh
Zero-point correction 0.348214 Eh
Thermal correction to Energy 0.366472 Eh
Thermal correction to Enthalpy 0.367416 Eh
Thermal correction to Gibbs Free Energy 0.301620 Eh
Sum of electronic and zero-point Energies -843.221530 Eh
Sum of electronic and thermal Energies -843.203272 Eh
Sum of electronic and thermal Enthalpies -843.202328 Eh
Sum of electronic and thermal Free Energies -843.268125 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5438 -1.8317 1.8993 2.6941

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.5062 -114.2423 -112.8409 -6.7029 4.6721 4.1021

Report data Creative Commons License
This HTML file Creative Commons License