GENERAL INFO

Title: 000239592
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153833
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H14N2O2
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: -572.519107675 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8552 -3.6575 0.6503 4.6853

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.0794 -71.1492 -72.8263 2.1894 -3.4508 2.4259

JOB |

Energies

Energy Value Units
SCF Done: -572.519133202 Eh
Zero-point correction 0.218808 Eh
Thermal correction to Energy 0.231267 Eh
Thermal correction to Enthalpy 0.232211 Eh
Thermal correction to Gibbs Free Energy 0.180738 Eh
Sum of electronic and zero-point Energies -572.300325 Eh
Sum of electronic and thermal Energies -572.287866 Eh
Sum of electronic and thermal Enthalpies -572.286922 Eh
Sum of electronic and thermal Free Energies -572.338396 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9808 -3.4883 0.9462 4.6849

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.3524 -70.9567 -73.3894 1.9817 -3.5858 2.4616

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