GENERAL INFO

Title: 000274117
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170117
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H16N2O4
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: -876.100318455 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0342 6.9728 0.0023 6.9729

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.7473 -134.3950 -101.1401 0.1051 -0.6760 -0.0193

JOB |

Energies

Energy Value Units
SCF Done: -876.100279410 Eh
Zero-point correction 0.273418 Eh
Thermal correction to Energy 0.289885 Eh
Thermal correction to Enthalpy 0.290830 Eh
Thermal correction to Gibbs Free Energy 0.227509 Eh
Sum of electronic and zero-point Energies -875.826862 Eh
Sum of electronic and thermal Energies -875.810394 Eh
Sum of electronic and thermal Enthalpies -875.809450 Eh
Sum of electronic and thermal Free Energies -875.872770 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0004 -6.9730 0.0007 6.9730

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.4236 -135.9835 -101.4635 0.0009 1.9478 -0.0009

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