GENERAL INFO

Title: 000011077
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6181
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 7 N 1 O 4
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: -816.052668120 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6274 -0.8344 0.0006 6.6797

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.9943 -92.9896 -99.1616 -20.1375 -0.0041 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -816.052669150 Eh
Zero-point correction 0.165100 Eh
Thermal correction to Energy 0.177838 Eh
Thermal correction to Enthalpy 0.178783 Eh
Thermal correction to Gibbs Free Energy 0.126148 Eh
Sum of electronic and zero-point Energies -815.887569 Eh
Sum of electronic and thermal Energies -815.874831 Eh
Sum of electronic and thermal Enthalpies -815.873887 Eh
Sum of electronic and thermal Free Energies -815.926521 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6330 -0.7891 0.0006 6.6798

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.1373 -93.2805 -99.1616 -20.1787 -0.0052 -0.0001

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