GENERAL INFO

Title: 000249188
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153524
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H9NO3
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: -780.154157204 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0196 6.2328 -0.1167 6.5529

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.2698 -99.6991 -101.0182 -1.1774 -1.6737 0.7024

JOB |

Energies

Energy Value Units
SCF Done: -780.154165062 Eh
Zero-point correction 0.189555 Eh
Thermal correction to Energy 0.202651 Eh
Thermal correction to Enthalpy 0.203595 Eh
Thermal correction to Gibbs Free Energy 0.149596 Eh
Sum of electronic and zero-point Energies -779.964610 Eh
Sum of electronic and thermal Energies -779.951514 Eh
Sum of electronic and thermal Enthalpies -779.950570 Eh
Sum of electronic and thermal Free Energies -780.004569 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5838 -6.0213 -0.0740 6.5527

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.3578 -99.1585 -100.9849 -1.7700 1.7079 -0.8052

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