GENERAL INFO

Title: 000192745
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114485
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: -722.801918770 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8749 -2.0944 1.8598 3.3706

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.1759 -88.5674 -79.2454 10.7668 14.9290 -4.6771

JOB |

Energies

Energy Value Units
SCF Done: -722.801964193 Eh
Zero-point correction 0.223893 Eh
Thermal correction to Energy 0.239776 Eh
Thermal correction to Enthalpy 0.240720 Eh
Thermal correction to Gibbs Free Energy 0.178341 Eh
Sum of electronic and zero-point Energies -722.578071 Eh
Sum of electronic and thermal Energies -722.562188 Eh
Sum of electronic and thermal Enthalpies -722.561244 Eh
Sum of electronic and thermal Free Energies -722.623623 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2168 2.5384 -0.0502 3.3705

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.9113 -81.4600 -87.9456 3.6276 -19.1741 -3.2226

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