GENERAL INFO

Title: 000294855
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192297
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: -572.512036804 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2317 0.3858 -0.0852 0.4581

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.8723 -77.0773 -67.5314 -23.0089 -0.3909 3.3178

JOB |

Energies

Energy Value Units
SCF Done: -572.512053813 Eh
Zero-point correction 0.219363 Eh
Thermal correction to Energy 0.231933 Eh
Thermal correction to Enthalpy 0.232877 Eh
Thermal correction to Gibbs Free Energy 0.178236 Eh
Sum of electronic and zero-point Energies -572.292691 Eh
Sum of electronic and thermal Energies -572.280121 Eh
Sum of electronic and thermal Enthalpies -572.279177 Eh
Sum of electronic and thermal Free Energies -572.333818 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1894 -0.4078 -0.0886 0.4583

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.8110 -82.0167 -67.7083 -21.4990 0.1559 -3.0185

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