GENERAL INFO

Title: 000252508
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159178
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: -573.678755159 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0138 3.4579 0.0475 3.4583

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.0884 -73.1371 -71.2577 -0.3417 28.1808 -0.0328

JOB |

Energies

Energy Value Units
SCF Done: -573.678763035 Eh
Zero-point correction 0.239658 Eh
Thermal correction to Energy 0.253861 Eh
Thermal correction to Enthalpy 0.254805 Eh
Thermal correction to Gibbs Free Energy 0.195152 Eh
Sum of electronic and zero-point Energies -573.439105 Eh
Sum of electronic and thermal Energies -573.424902 Eh
Sum of electronic and thermal Enthalpies -573.423958 Eh
Sum of electronic and thermal Free Energies -573.483611 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0143 -3.4583 0.0031 3.4583

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.6629 -73.5604 -70.6827 0.0257 -27.8198 0.0016

Report data Creative Commons License
This HTML file Creative Commons License