GENERAL INFO

Title: 000285895
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178930
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H16N2O
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: -650.681368917 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5495 0.1605 0.3980 3.5753

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.7714 -81.1156 -91.9173 0.2236 -1.6984 2.2703

JOB |

Energies

Energy Value Units
SCF Done: -650.681377596 Eh
Zero-point correction 0.257326 Eh
Thermal correction to Energy 0.272239 Eh
Thermal correction to Enthalpy 0.273183 Eh
Thermal correction to Gibbs Free Energy 0.215702 Eh
Sum of electronic and zero-point Energies -650.424052 Eh
Sum of electronic and thermal Energies -650.409139 Eh
Sum of electronic and thermal Enthalpies -650.408195 Eh
Sum of electronic and thermal Free Energies -650.465675 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5500 0.2373 0.3483 3.5750

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.1087 -80.7851 -92.2646 0.1304 -1.6966 1.1745

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