GENERAL INFO

Title: 000184233
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112822
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 20 N 2 O 1
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: -653.120286646 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6264 0.2072 3.0395 4.7362

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.3499 -91.7379 -92.4505 2.5509 2.3839 -0.3170

JOB |

Energies

Energy Value Units
SCF Done: -653.120226375 Eh
Zero-point correction 0.299878 Eh
Thermal correction to Energy 0.316652 Eh
Thermal correction to Enthalpy 0.317596 Eh
Thermal correction to Gibbs Free Energy 0.255277 Eh
Sum of electronic and zero-point Energies -652.820348 Eh
Sum of electronic and thermal Energies -652.803574 Eh
Sum of electronic and thermal Enthalpies -652.802630 Eh
Sum of electronic and thermal Free Energies -652.864949 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5045 -0.8829 -3.0612 4.7363

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.5649 -91.4384 -92.6796 1.3441 3.0947 -0.4915

Report data Creative Commons License
This HTML file Creative Commons License