GENERAL INFO

Title: 000238641
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145327
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H14N2O4
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: -874.924750406 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.9449 2.8130 1.4303 9.4853

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.3325 -104.9990 -99.6187 -3.8631 6.0378 0.6158

JOB |

Energies

Energy Value Units
SCF Done: -874.924729788 Eh
Zero-point correction 0.248990 Eh
Thermal correction to Energy 0.265434 Eh
Thermal correction to Enthalpy 0.266378 Eh
Thermal correction to Gibbs Free Energy 0.202841 Eh
Sum of electronic and zero-point Energies -874.675740 Eh
Sum of electronic and thermal Energies -874.659296 Eh
Sum of electronic and thermal Enthalpies -874.658352 Eh
Sum of electronic and thermal Free Energies -874.721888 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.9114 -2.0322 -2.5339 9.4849

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.4967 -102.5986 -100.9627 3.6508 -0.8732 -2.8239

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