GENERAL INFO

Title: 000231286
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140204
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: -573.699531164 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7373 -4.1404 -5.5772 6.9851

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.3445 -73.9226 -76.2259 11.0926 17.8603 0.4710

JOB |

Energies

Energy Value Units
SCF Done: -573.699558033 Eh
Zero-point correction 0.238136 Eh
Thermal correction to Energy 0.252737 Eh
Thermal correction to Enthalpy 0.253682 Eh
Thermal correction to Gibbs Free Energy 0.193999 Eh
Sum of electronic and zero-point Energies -573.461422 Eh
Sum of electronic and thermal Energies -573.446821 Eh
Sum of electronic and thermal Enthalpies -573.445876 Eh
Sum of electronic and thermal Free Energies -573.505559 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5946 -6.9554 -0.2415 6.9850

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.7771 -75.6090 -75.1059 -21.6150 1.2836 -1.0571

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