GENERAL INFO

Title: 000296096
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186491
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H16N2O
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: -574.603545651 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5263 -1.0289 1.5017 2.3756

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.3583 -77.6479 -77.8782 -2.5339 1.5503 3.3505

JOB |

Energies

Energy Value Units
SCF Done: -574.603479547 Eh
Zero-point correction 0.250290 Eh
Thermal correction to Energy 0.262603 Eh
Thermal correction to Enthalpy 0.263547 Eh
Thermal correction to Gibbs Free Energy 0.211268 Eh
Sum of electronic and zero-point Energies -574.353190 Eh
Sum of electronic and thermal Energies -574.340877 Eh
Sum of electronic and thermal Enthalpies -574.339932 Eh
Sum of electronic and thermal Free Energies -574.392212 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3915 1.9201 0.1445 2.3757

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.7120 -81.3334 -74.8408 2.5323 1.5104 -1.7853

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