GENERAL INFO

Title: 000133850
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68124
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -800.119702531 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4899 1.3841 -2.0042 2.8552

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.7192 -97.2513 -102.3477 5.1575 7.1802 -2.4914

JOB |

Energies

Energy Value Units
SCF Done: -800.119742907 Eh
Zero-point correction 0.259722 Eh
Thermal correction to Energy 0.276893 Eh
Thermal correction to Enthalpy 0.277838 Eh
Thermal correction to Gibbs Free Energy 0.213394 Eh
Sum of electronic and zero-point Energies -799.860021 Eh
Sum of electronic and thermal Energies -799.842849 Eh
Sum of electronic and thermal Enthalpies -799.841905 Eh
Sum of electronic and thermal Free Energies -799.906349 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5328 1.5790 1.8200 2.8557

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.0713 -97.0713 -102.9509 -4.8061 7.5776 1.9941

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