GENERAL INFO

Title: 000191037
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116343
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 16 N 2 O 4
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: -723.955026642 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4230 3.8412 -0.5741 5.8862

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.4991 -95.2276 -77.3724 8.3064 -1.8520 1.1949

JOB |

Energies

Energy Value Units
SCF Done: -723.955038448 Eh
Zero-point correction 0.246107 Eh
Thermal correction to Energy 0.262363 Eh
Thermal correction to Enthalpy 0.263307 Eh
Thermal correction to Gibbs Free Energy 0.202698 Eh
Sum of electronic and zero-point Energies -723.708931 Eh
Sum of electronic and thermal Energies -723.692676 Eh
Sum of electronic and thermal Enthalpies -723.691732 Eh
Sum of electronic and thermal Free Energies -723.752341 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2924 4.0048 0.4303 5.8863

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.2740 -95.5594 -77.4858 -8.2288 -1.2644 -2.6082

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