GENERAL INFO

Title: 000222367
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129975
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: -573.647045191 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2425 4.3990 0.0071 4.9376

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.5593 -73.5843 -72.8522 7.8267 1.6526 2.7993

JOB |

Energies

Energy Value Units
SCF Done: -573.647001964 Eh
Zero-point correction 0.240414 Eh
Thermal correction to Energy 0.252789 Eh
Thermal correction to Enthalpy 0.253733 Eh
Thermal correction to Gibbs Free Energy 0.199388 Eh
Sum of electronic and zero-point Energies -573.406588 Eh
Sum of electronic and thermal Energies -573.394213 Eh
Sum of electronic and thermal Enthalpies -573.393269 Eh
Sum of electronic and thermal Free Energies -573.447614 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9604 -4.4201 0.9992 4.9375

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.2886 -71.3150 -73.7433 -8.0584 0.2296 1.6948

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