GENERAL INFO

Title: 000276964
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174365
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H18N2O
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: -575.804344873 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2270 3.5566 -0.5007 6.3421

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.9925 -78.2896 -80.9092 9.0398 -1.6815 2.2229

JOB |

Energies

Energy Value Units
SCF Done: -575.804395482 Eh
Zero-point correction 0.266665 Eh
Thermal correction to Energy 0.281651 Eh
Thermal correction to Enthalpy 0.282596 Eh
Thermal correction to Gibbs Free Energy 0.225846 Eh
Sum of electronic and zero-point Energies -575.537730 Eh
Sum of electronic and thermal Energies -575.522744 Eh
Sum of electronic and thermal Enthalpies -575.521800 Eh
Sum of electronic and thermal Free Energies -575.578550 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1039 -3.5370 1.2893 6.3421

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.8038 -78.7950 -81.8527 -9.3727 3.1531 2.3820

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