GENERAL INFO

Title: 000282259
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191392
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: -575.814772281 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5969 3.4553 -0.1789 4.3260

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.9032 -79.8183 -72.3188 8.3537 0.3819 -2.5509

JOB |

Energies

Energy Value Units
SCF Done: -575.814845664 Eh
Zero-point correction 0.273430 Eh
Thermal correction to Energy 0.285629 Eh
Thermal correction to Enthalpy 0.286573 Eh
Thermal correction to Gibbs Free Energy 0.236026 Eh
Sum of electronic and zero-point Energies -575.541415 Eh
Sum of electronic and thermal Energies -575.529216 Eh
Sum of electronic and thermal Enthalpies -575.528272 Eh
Sum of electronic and thermal Free Energies -575.578820 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6364 3.3886 0.5324 4.3263

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.2697 -80.0794 -71.9253 -8.3197 -0.6727 1.7064

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