GENERAL INFO

Title: 000110086
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89126
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 21 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: -560.943948055 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3340 4.7585 0.3348 4.9533

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.0811 -87.3462 -81.7526 21.9790 5.6099 -2.4941

JOB |

Energies

Energy Value Units
SCF Done: -560.943953450 Eh
Zero-point correction 0.299686 Eh
Thermal correction to Energy 0.315548 Eh
Thermal correction to Enthalpy 0.316492 Eh
Thermal correction to Gibbs Free Energy 0.254497 Eh
Sum of electronic and zero-point Energies -560.644267 Eh
Sum of electronic and thermal Energies -560.628405 Eh
Sum of electronic and thermal Enthalpies -560.627461 Eh
Sum of electronic and thermal Free Energies -560.689457 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2241 -4.7914 -0.2773 4.9531

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.6871 -89.3012 -81.1204 23.4041 -2.6866 1.1561

Report data Creative Commons License
This HTML file Creative Commons License