GENERAL INFO

Title: 000233155
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135590
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H20N2O2
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: -690.226957827 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5676 2.9423 6.1470 6.8385

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.9695 -98.9111 -90.1859 4.0806 17.5982 -5.0575

JOB |

Energies

Energy Value Units
SCF Done: -690.226949910 Eh
Zero-point correction 0.298118 Eh
Thermal correction to Energy 0.316579 Eh
Thermal correction to Enthalpy 0.317523 Eh
Thermal correction to Gibbs Free Energy 0.248986 Eh
Sum of electronic and zero-point Energies -689.928832 Eh
Sum of electronic and thermal Energies -689.910371 Eh
Sum of electronic and thermal Enthalpies -689.909427 Eh
Sum of electronic and thermal Free Energies -689.977964 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5155 2.8766 -6.1825 6.8385

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.8463 -99.7245 -90.1932 -3.7066 17.5769 6.3284

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