GENERAL INFO

Title: 000092169
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60191
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 17 N 1 O 3
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: -632.739716083 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3033 -0.5681 -0.5930 0.8754

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.3190 -80.1347 -80.6382 -4.1759 -5.6117 -6.0615

JOB |

Energies

Energy Value Units
SCF Done: -632.739740686 Eh
Zero-point correction 0.252084 Eh
Thermal correction to Energy 0.266891 Eh
Thermal correction to Enthalpy 0.267835 Eh
Thermal correction to Gibbs Free Energy 0.211843 Eh
Sum of electronic and zero-point Energies -632.487656 Eh
Sum of electronic and thermal Energies -632.472850 Eh
Sum of electronic and thermal Enthalpies -632.471906 Eh
Sum of electronic and thermal Free Energies -632.527898 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2756 0.5842 0.5909 0.8755

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.9340 -80.5893 -80.6275 3.9360 5.3086 -6.3378

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