GENERAL INFO

Title: 000127298
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67676
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: -722.792157678 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8320 4.2259 -2.9755 5.2349

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.3307 -92.0019 -85.6875 12.9941 3.4864 -1.0814

JOB |

Energies

Energy Value Units
SCF Done: -722.792128164 Eh
Zero-point correction 0.227537 Eh
Thermal correction to Energy 0.241692 Eh
Thermal correction to Enthalpy 0.242636 Eh
Thermal correction to Gibbs Free Energy 0.184956 Eh
Sum of electronic and zero-point Energies -722.564591 Eh
Sum of electronic and thermal Energies -722.550436 Eh
Sum of electronic and thermal Enthalpies -722.549492 Eh
Sum of electronic and thermal Free Energies -722.607173 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8329 -4.5532 -2.4449 5.2348

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.3921 -90.4488 -85.9502 13.2445 -5.5946 0.8146

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