GENERAL INFO

Title: 000110665
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88925
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 17 N 1 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: -558.562912033 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9375 0.5081 -0.9784 3.1376

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.3124 -74.1094 -81.9088 -5.3084 3.9135 2.2416

JOB |

Energies

Energy Value Units
SCF Done: -558.562924717 Eh
Zero-point correction 0.257390 Eh
Thermal correction to Energy 0.271169 Eh
Thermal correction to Enthalpy 0.272113 Eh
Thermal correction to Gibbs Free Energy 0.215983 Eh
Sum of electronic and zero-point Energies -558.305535 Eh
Sum of electronic and thermal Energies -558.291755 Eh
Sum of electronic and thermal Enthalpies -558.290811 Eh
Sum of electronic and thermal Free Energies -558.346941 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9327 -0.4738 1.0096 3.1375

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.4919 -73.9568 -81.9994 5.3108 -4.0422 2.2382

Report data Creative Commons License
This HTML file Creative Commons License