GENERAL INFO

Title: 000206939
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123771
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: -612.883007114 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8214 -1.0091 -0.6703 1.4637

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.8087 -78.5312 -82.7706 0.4475 2.7925 -2.9483

JOB |

Energies

Energy Value Units
SCF Done: -612.883038031 Eh
Zero-point correction 0.267263 Eh
Thermal correction to Energy 0.281611 Eh
Thermal correction to Enthalpy 0.282555 Eh
Thermal correction to Gibbs Free Energy 0.224865 Eh
Sum of electronic and zero-point Energies -612.615775 Eh
Sum of electronic and thermal Energies -612.601427 Eh
Sum of electronic and thermal Enthalpies -612.600483 Eh
Sum of electronic and thermal Free Energies -612.658173 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8425 0.9046 0.7834 1.4635

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.8760 -77.8574 -83.4842 0.1984 -2.6952 -2.4721

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