GENERAL INFO

Title: 000284245
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180112
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H18N2O
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: -537.800868700 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7356 -2.9090 2.4017 4.1524

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.3302 -72.9708 -74.6722 -10.8294 4.4689 -0.7201

JOB |

Energies

Energy Value Units
SCF Done: -537.800818756 Eh
Zero-point correction 0.264950 Eh
Thermal correction to Energy 0.278460 Eh
Thermal correction to Enthalpy 0.279404 Eh
Thermal correction to Gibbs Free Energy 0.224637 Eh
Sum of electronic and zero-point Energies -537.535869 Eh
Sum of electronic and thermal Energies -537.522359 Eh
Sum of electronic and thermal Enthalpies -537.521415 Eh
Sum of electronic and thermal Free Energies -537.576182 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6911 2.6770 -2.6865 4.1525

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.0006 -73.9732 -74.4993 10.4746 -5.7112 -0.6142

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