GENERAL INFO

Title: 000247558
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149895
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H9NO2
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: -629.002975776 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3012 3.6055 0.0024 4.2772

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.1861 -68.4325 -86.5783 -5.5384 0.0019 0.0162

JOB |

Energies

Energy Value Units
SCF Done: -629.002963879 Eh
Zero-point correction 0.175125 Eh
Thermal correction to Energy 0.186662 Eh
Thermal correction to Enthalpy 0.187606 Eh
Thermal correction to Gibbs Free Energy 0.137669 Eh
Sum of electronic and zero-point Energies -628.827839 Eh
Sum of electronic and thermal Energies -628.816302 Eh
Sum of electronic and thermal Enthalpies -628.815358 Eh
Sum of electronic and thermal Free Energies -628.865295 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3435 3.5780 -0.0024 4.2772

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.9525 -68.6723 -86.5781 5.3710 0.0019 -0.0154

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