GENERAL INFO

Title: 000238303
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145644
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: -612.859541825 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0040 3.0819 0.0272 3.0820

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.6471 -88.1263 -76.7635 -0.0516 8.1376 -0.0874

JOB |

Energies

Energy Value Units
SCF Done: -612.859542075 Eh
Zero-point correction 0.272067 Eh
Thermal correction to Energy 0.284545 Eh
Thermal correction to Enthalpy 0.285490 Eh
Thermal correction to Gibbs Free Energy 0.232809 Eh
Sum of electronic and zero-point Energies -612.587475 Eh
Sum of electronic and thermal Energies -612.574997 Eh
Sum of electronic and thermal Enthalpies -612.574052 Eh
Sum of electronic and thermal Free Energies -612.626733 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0004 3.0820 0.0001 3.0820

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.6707 -88.0553 -76.7392 -0.0020 8.1422 -0.0002

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