GENERAL INFO

Title: 000274618
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169727
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: -573.716675448 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5729 3.9740 -0.5021 4.0463

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.9271 -72.0572 -74.9145 5.6260 0.7630 -15.6531

JOB |

Energies

Energy Value Units
SCF Done: -573.716673169 Eh
Zero-point correction 0.239361 Eh
Thermal correction to Energy 0.253579 Eh
Thermal correction to Enthalpy 0.254523 Eh
Thermal correction to Gibbs Free Energy 0.196804 Eh
Sum of electronic and zero-point Energies -573.477312 Eh
Sum of electronic and thermal Energies -573.463094 Eh
Sum of electronic and thermal Enthalpies -573.462150 Eh
Sum of electronic and thermal Free Energies -573.519869 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5939 3.9886 -0.3347 4.0464

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.5728 -69.2900 -76.6808 7.6908 1.5014 -13.1004

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