GENERAL INFO

Title: 000291203
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182034
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: -667.013228938 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2748 0.7571 1.6123 4.6311

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.4860 -88.5075 -80.4248 -0.5846 -0.8181 4.9112

JOB |

Energies

Energy Value Units
SCF Done: -667.013224247 Eh
Zero-point correction 0.179600 Eh
Thermal correction to Energy 0.191564 Eh
Thermal correction to Enthalpy 0.192508 Eh
Thermal correction to Gibbs Free Energy 0.139331 Eh
Sum of electronic and zero-point Energies -666.833624 Eh
Sum of electronic and thermal Energies -666.821660 Eh
Sum of electronic and thermal Enthalpies -666.820716 Eh
Sum of electronic and thermal Free Energies -666.873893 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2521 1.8351 0.0251 4.6312

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.6048 -77.9151 -90.8239 1.0603 0.0729 -0.1523

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