GENERAL INFO

Title: 000278742
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175791
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H6N2O7
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: -1171.59565298 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0005 -5.4635 -0.0009 5.4635

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.2173 -136.8612 -134.4810 -0.0013 5.4790 0.0005

JOB |

Energies

Energy Value Units
SCF Done: -1171.59566163 Eh
Zero-point correction 0.181292 Eh
Thermal correction to Energy 0.199386 Eh
Thermal correction to Enthalpy 0.200330 Eh
Thermal correction to Gibbs Free Energy 0.133358 Eh
Sum of electronic and zero-point Energies -1171.414370 Eh
Sum of electronic and thermal Energies -1171.396276 Eh
Sum of electronic and thermal Enthalpies -1171.395332 Eh
Sum of electronic and thermal Free Energies -1171.462303 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0004 -5.4635 -0.0005 5.4635

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.3941 -136.7928 -134.3040 -0.0017 4.5821 0.0005

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