GENERAL INFO

Title: 000022437
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19142
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 17 N 1 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: -557.536546557 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9888 -1.8991 -3.0745 5.3823

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.6782 -72.9267 -76.7517 2.6053 7.8422 -0.7939

JOB |

Energies

Energy Value Units
SCF Done: -557.536541893 Eh
Zero-point correction 0.247966 Eh
Thermal correction to Energy 0.262614 Eh
Thermal correction to Enthalpy 0.263558 Eh
Thermal correction to Gibbs Free Energy 0.203655 Eh
Sum of electronic and zero-point Energies -557.288576 Eh
Sum of electronic and thermal Energies -557.273928 Eh
Sum of electronic and thermal Enthalpies -557.272983 Eh
Sum of electronic and thermal Free Energies -557.332886 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9873 0.0849 3.6141 5.3821

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.1738 -73.3940 -76.4164 2.4977 8.2995 -1.8581

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