GENERAL INFO

Title: 000233154
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135595
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H20N2O2
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: -652.201591763 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3039 0.3505 6.5394 6.6773

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.8123 -81.9549 -88.7894 5.2114 13.2933 8.9909

JOB |

Energies

Energy Value Units
SCF Done: -652.201530320 Eh
Zero-point correction 0.293629 Eh
Thermal correction to Energy 0.311149 Eh
Thermal correction to Enthalpy 0.312093 Eh
Thermal correction to Gibbs Free Energy 0.246871 Eh
Sum of electronic and zero-point Energies -651.907901 Eh
Sum of electronic and thermal Energies -651.890381 Eh
Sum of electronic and thermal Enthalpies -651.889437 Eh
Sum of electronic and thermal Free Energies -651.954659 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8939 -0.3903 -6.6056 6.6773

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.1853 -83.5207 -90.1393 -5.7737 -14.7422 6.7402

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