GENERAL INFO

Title: 000128597
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65995
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: -723.961059761 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5745 0.9768 1.2613 1.6956

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.6996 -79.6215 -88.7046 -2.5246 1.8602 -2.9892

JOB |

Energies

Energy Value Units
SCF Done: -723.961058913 Eh
Zero-point correction 0.246009 Eh
Thermal correction to Energy 0.262837 Eh
Thermal correction to Enthalpy 0.263781 Eh
Thermal correction to Gibbs Free Energy 0.198805 Eh
Sum of electronic and zero-point Energies -723.715050 Eh
Sum of electronic and thermal Energies -723.698222 Eh
Sum of electronic and thermal Enthalpies -723.697278 Eh
Sum of electronic and thermal Free Energies -723.762254 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5938 -0.8904 -1.3152 1.6956

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.7957 -79.2347 -89.0077 2.5917 -1.9866 -2.3774

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