GENERAL INFO

Title: 000212931
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125100
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H8N2O4
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: -947.288329941 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0008 0.0001 0.0008

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.6289 -115.3274 -130.8708 -0.0064 -27.4541 -0.0038

JOB |

Energies

Energy Value Units
SCF Done: -947.288336920 Eh
Zero-point correction 0.190044 Eh
Thermal correction to Energy 0.206726 Eh
Thermal correction to Enthalpy 0.207670 Eh
Thermal correction to Gibbs Free Energy 0.141540 Eh
Sum of electronic and zero-point Energies -947.098293 Eh
Sum of electronic and thermal Energies -947.081611 Eh
Sum of electronic and thermal Enthalpies -947.080667 Eh
Sum of electronic and thermal Free Energies -947.146797 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0001 0.0008 0.0008

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.6265 -118.8742 -115.3269 -34.9931 -0.0054 -0.0030

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