GENERAL INFO

Title: 000242423
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146048
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H19NO2
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: -558.822963888 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2733 -0.5397 0.4382 0.7470

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.1541 -73.0958 -81.4255 -0.0553 -4.6093 2.9761

JOB |

Energies

Energy Value Units
SCF Done: -558.822972037 Eh
Zero-point correction 0.271355 Eh
Thermal correction to Energy 0.286885 Eh
Thermal correction to Enthalpy 0.287829 Eh
Thermal correction to Gibbs Free Energy 0.226062 Eh
Sum of electronic and zero-point Energies -558.551617 Eh
Sum of electronic and thermal Energies -558.536087 Eh
Sum of electronic and thermal Enthalpies -558.535143 Eh
Sum of electronic and thermal Free Energies -558.596910 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2755 -0.4913 -0.4904 0.7469

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.0337 -72.5330 -82.0746 0.4761 -4.4070 -1.9941

Report data Creative Commons License
This HTML file Creative Commons License