GENERAL INFO

Title: 000219455
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128887
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H9NO5
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: -892.391266300 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2482 4.3838 0.0311 4.9268

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.9380 -117.8780 -107.3891 13.6763 -3.3088 -0.5810

JOB |

Energies

Energy Value Units
SCF Done: -892.391245645 Eh
Zero-point correction 0.190950 Eh
Thermal correction to Energy 0.206412 Eh
Thermal correction to Enthalpy 0.207356 Eh
Thermal correction to Gibbs Free Energy 0.147479 Eh
Sum of electronic and zero-point Energies -892.200295 Eh
Sum of electronic and thermal Energies -892.184834 Eh
Sum of electronic and thermal Enthalpies -892.183890 Eh
Sum of electronic and thermal Free Energies -892.243767 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3920 -4.3071 0.0238 4.9268

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.3334 -116.4929 -107.4775 -15.5546 2.6898 -0.5982

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