GENERAL INFO

Title: 000291866
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181545
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H9NO2
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: -666.986692623 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7516 -2.3798 0.2599 5.3206

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.5654 -94.3656 -90.9418 5.9834 -0.4872 0.4878

JOB |

Energies

Energy Value Units
SCF Done: -666.986723868 Eh
Zero-point correction 0.176692 Eh
Thermal correction to Energy 0.190182 Eh
Thermal correction to Enthalpy 0.191126 Eh
Thermal correction to Gibbs Free Energy 0.134834 Eh
Sum of electronic and zero-point Energies -666.810032 Eh
Sum of electronic and thermal Energies -666.796542 Eh
Sum of electronic and thermal Enthalpies -666.795598 Eh
Sum of electronic and thermal Free Energies -666.851890 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7140 -2.4671 0.0087 5.3206

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.6371 -94.7455 -90.8824 5.5374 -0.0225 0.0721

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