GENERAL INFO

Title: 000225343
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134705
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H17NO2
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: -557.651823940 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1841 -2.4886 0.6365 2.5753

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.1040 -75.4472 -73.5220 -8.6798 1.2934 1.0258

JOB |

Energies

Energy Value Units
SCF Done: -557.651757652 Eh
Zero-point correction 0.252409 Eh
Thermal correction to Energy 0.265700 Eh
Thermal correction to Enthalpy 0.266645 Eh
Thermal correction to Gibbs Free Energy 0.211527 Eh
Sum of electronic and zero-point Energies -557.399349 Eh
Sum of electronic and thermal Energies -557.386057 Eh
Sum of electronic and thermal Enthalpies -557.385113 Eh
Sum of electronic and thermal Free Energies -557.440231 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0778 2.5309 0.4705 2.5754

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.5026 -76.9497 -72.9864 7.8314 2.8017 -0.2009

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