GENERAL INFO

Title: 000294176
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190206
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: -573.674111289 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4000 3.4896 1.0608 3.6691

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.2249 -71.7347 -72.8959 10.8433 3.7406 -0.0433

JOB |

Energies

Energy Value Units
SCF Done: -573.674103290 Eh
Zero-point correction 0.239960 Eh
Thermal correction to Energy 0.253507 Eh
Thermal correction to Enthalpy 0.254451 Eh
Thermal correction to Gibbs Free Energy 0.199616 Eh
Sum of electronic and zero-point Energies -573.434143 Eh
Sum of electronic and thermal Energies -573.420596 Eh
Sum of electronic and thermal Enthalpies -573.419652 Eh
Sum of electronic and thermal Free Energies -573.474487 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5937 3.4349 -1.1448 3.6690

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.0052 -73.2254 -72.8032 -10.8824 4.0121 0.1480

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