GENERAL INFO

Title: 000258857
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160700
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H22N2O2
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: -615.262847166 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2583 0.3092 3.3455 3.5876

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.5704 -86.3999 -85.1524 0.6187 9.1717 -3.5278

JOB |

Energies

Energy Value Units
SCF Done: -615.262878554 Eh
Zero-point correction 0.310649 Eh
Thermal correction to Energy 0.327929 Eh
Thermal correction to Enthalpy 0.328873 Eh
Thermal correction to Gibbs Free Energy 0.263132 Eh
Sum of electronic and zero-point Energies -614.952229 Eh
Sum of electronic and thermal Energies -614.934950 Eh
Sum of electronic and thermal Enthalpies -614.934006 Eh
Sum of electronic and thermal Free Energies -614.999747 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1760 -1.6992 2.9326 3.5876

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.7920 -87.2481 -82.6846 7.4517 -7.1718 1.2299

Report data Creative Commons License
This HTML file Creative Commons License