GENERAL INFO

Title: 000291288
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181966
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H9NO4
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: -817.332476587 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6513 -1.9518 -0.0009 5.0442

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.2533 -108.0766 -98.3077 3.6912 0.0053 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -817.332476837 Eh
Zero-point correction 0.186641 Eh
Thermal correction to Energy 0.201603 Eh
Thermal correction to Enthalpy 0.202548 Eh
Thermal correction to Gibbs Free Energy 0.143162 Eh
Sum of electronic and zero-point Energies -817.145836 Eh
Sum of electronic and thermal Energies -817.130873 Eh
Sum of electronic and thermal Enthalpies -817.129929 Eh
Sum of electronic and thermal Free Energies -817.189314 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6538 -1.9458 0.0008 5.0442

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.6522 -108.2682 -98.3077 -3.6528 0.0012 -0.0018

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