GENERAL INFO

Title: 000241623
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146351
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H16N2O2
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: -573.563278865 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3180 -4.3502 -0.5971 4.4025

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.0403 -83.9018 -73.3966 -10.0860 1.8753 -1.4081

JOB |

Energies

Energy Value Units
SCF Done: -573.563242947 Eh
Zero-point correction 0.234509 Eh
Thermal correction to Energy 0.249068 Eh
Thermal correction to Enthalpy 0.250012 Eh
Thermal correction to Gibbs Free Energy 0.191883 Eh
Sum of electronic and zero-point Energies -573.328734 Eh
Sum of electronic and thermal Energies -573.314175 Eh
Sum of electronic and thermal Enthalpies -573.313231 Eh
Sum of electronic and thermal Free Energies -573.371360 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3838 -4.3803 0.2174 4.4025

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.3393 -84.5602 -73.2578 10.3180 2.6924 0.5886

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