GENERAL INFO

Title: 000214630
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127897
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: -666.991269187 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0277 -1.6703 0.0193 5.2979

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.3416 -92.9820 -87.4621 9.2359 0.1779 -0.1342

JOB |

Energies

Energy Value Units
SCF Done: -666.991265281 Eh
Zero-point correction 0.176668 Eh
Thermal correction to Energy 0.189968 Eh
Thermal correction to Enthalpy 0.190912 Eh
Thermal correction to Gibbs Free Energy 0.136578 Eh
Sum of electronic and zero-point Energies -666.814598 Eh
Sum of electronic and thermal Energies -666.801298 Eh
Sum of electronic and thermal Enthalpies -666.800353 Eh
Sum of electronic and thermal Free Energies -666.854687 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0567 -1.5805 -0.0005 5.2980

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.1610 -93.2370 -87.4586 -9.1067 0.0065 0.0004

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