GENERAL INFO

Title: 000230533
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140728
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: -573.701553382 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4654 0.4332 -6.7351 6.9063

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.8404 -68.1442 -75.4288 -6.0282 14.7783 -3.1562

JOB |

Energies

Energy Value Units
SCF Done: -573.701444279 Eh
Zero-point correction 0.237980 Eh
Thermal correction to Energy 0.251859 Eh
Thermal correction to Enthalpy 0.252803 Eh
Thermal correction to Gibbs Free Energy 0.196547 Eh
Sum of electronic and zero-point Energies -573.463465 Eh
Sum of electronic and thermal Energies -573.449586 Eh
Sum of electronic and thermal Enthalpies -573.448641 Eh
Sum of electronic and thermal Free Energies -573.504897 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6208 -1.8953 -6.4403 6.9063

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.0120 -66.0315 -76.9268 -8.7588 -13.3301 2.3674

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