GENERAL INFO

Title: 000117503
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89496
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 14 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: -722.790466607 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6515 1.9473 -0.8045 3.3867

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.0315 -73.7662 -86.3386 13.5780 9.4629 -1.4404

JOB |

Energies

Energy Value Units
SCF Done: -722.790487745 Eh
Zero-point correction 0.224850 Eh
Thermal correction to Energy 0.240828 Eh
Thermal correction to Enthalpy 0.241772 Eh
Thermal correction to Gibbs Free Energy 0.179699 Eh
Sum of electronic and zero-point Energies -722.565638 Eh
Sum of electronic and thermal Energies -722.549660 Eh
Sum of electronic and thermal Enthalpies -722.548716 Eh
Sum of electronic and thermal Free Energies -722.610789 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0374 -3.1523 1.2372 3.3866

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.5829 -89.4960 -83.9867 1.6867 -4.8657 -8.1985

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