GENERAL INFO

Title: 000242077
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146308
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H18N2O2
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: -612.784349426 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1758 0.6437 -0.9387 3.3737

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.8810 -83.8419 -76.8136 3.1645 0.2050 2.5210

JOB |

Energies

Energy Value Units
SCF Done: -612.784304133 Eh
Zero-point correction 0.264670 Eh
Thermal correction to Energy 0.279629 Eh
Thermal correction to Enthalpy 0.280574 Eh
Thermal correction to Gibbs Free Energy 0.221377 Eh
Sum of electronic and zero-point Energies -612.519634 Eh
Sum of electronic and thermal Energies -612.504675 Eh
Sum of electronic and thermal Enthalpies -612.503731 Eh
Sum of electronic and thermal Free Energies -612.562928 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1922 -0.8225 0.7194 3.3740

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.7478 -75.9739 -84.4701 -0.1737 -3.0366 1.2803

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