GENERAL INFO

Title: 000200865
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119886
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 14 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -479.468769639 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.0961 4.6910 0.1060 9.3576

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.5706 -54.8188 -50.5202 -8.5861 -0.0574 -0.5144

JOB |

Energies

Energy Value Units
SCF Done: -479.468773902 Eh
Zero-point correction 0.208305 Eh
Thermal correction to Energy 0.219106 Eh
Thermal correction to Enthalpy 0.220050 Eh
Thermal correction to Gibbs Free Energy 0.172677 Eh
Sum of electronic and zero-point Energies -479.260469 Eh
Sum of electronic and thermal Energies -479.249668 Eh
Sum of electronic and thermal Enthalpies -479.248724 Eh
Sum of electronic and thermal Free Energies -479.296097 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9546 -5.6508 -0.1443 8.9621

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.7066 -58.1821 -50.5286 7.3586 0.0644 -0.4900

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