GENERAL INFO

Title: 000119484
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90208
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 18 N 2 O 8
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: -1139.87138320 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4691 -1.2066 -0.3859 3.6932

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.4076 -112.0550 -123.5782 -4.9876 -5.9471 1.3344

JOB |

Energies

Energy Value Units
SCF Done: -1139.87135556 Eh
Zero-point correction 0.298561 Eh
Thermal correction to Energy 0.322376 Eh
Thermal correction to Enthalpy 0.323320 Eh
Thermal correction to Gibbs Free Energy 0.239013 Eh
Sum of electronic and zero-point Energies -1139.572795 Eh
Sum of electronic and thermal Energies -1139.548980 Eh
Sum of electronic and thermal Enthalpies -1139.548036 Eh
Sum of electronic and thermal Free Energies -1139.632343 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4466 1.1426 0.6732 3.6929

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.2269 -112.4813 -123.7558 4.1332 7.2551 2.4385

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