GENERAL INFO

Title: 000238526
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145426
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: -573.677674530 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 0.0005 -0.2185 0.2185

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.8216 -82.5982 -73.4641 12.2717 0.0412 -0.0169

JOB |

Energies

Energy Value Units
SCF Done: -573.677668827 Eh
Zero-point correction 0.238040 Eh
Thermal correction to Energy 0.252773 Eh
Thermal correction to Enthalpy 0.253717 Eh
Thermal correction to Gibbs Free Energy 0.193974 Eh
Sum of electronic and zero-point Energies -573.439629 Eh
Sum of electronic and thermal Energies -573.424896 Eh
Sum of electronic and thermal Enthalpies -573.423951 Eh
Sum of electronic and thermal Free Energies -573.483695 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 -0.0002 0.2185 0.2185

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.4196 -83.0005 -73.4081 -11.9533 -0.0033 -0.0108

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