GENERAL INFO

Title: 000225255
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134755
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: -612.951130734 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5785 -0.1396 -6.2183 7.1758

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.7598 -70.2656 -83.4973 0.8207 10.7008 7.9697

JOB |

Energies

Energy Value Units
SCF Done: -612.951164544 Eh
Zero-point correction 0.266064 Eh
Thermal correction to Energy 0.282159 Eh
Thermal correction to Enthalpy 0.283104 Eh
Thermal correction to Gibbs Free Energy 0.220772 Eh
Sum of electronic and zero-point Energies -612.685101 Eh
Sum of electronic and thermal Energies -612.669005 Eh
Sum of electronic and thermal Enthalpies -612.668061 Eh
Sum of electronic and thermal Free Energies -612.730393 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6513 -0.3597 -6.1667 7.1756

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.9553 -69.0153 -85.3010 0.0025 10.2996 7.8940

Report data Creative Commons License
This HTML file Creative Commons License