GENERAL INFO

Title: 000278314
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177064
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: -667.039621206 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0387 -1.8690 -0.2513 5.3800

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.4965 -85.1947 -87.2768 14.5964 -0.4818 -0.4760

JOB |

Energies

Energy Value Units
SCF Done: -667.039623121 Eh
Zero-point correction 0.180371 Eh
Thermal correction to Energy 0.191797 Eh
Thermal correction to Enthalpy 0.192741 Eh
Thermal correction to Gibbs Free Energy 0.142963 Eh
Sum of electronic and zero-point Energies -666.859252 Eh
Sum of electronic and thermal Energies -666.847827 Eh
Sum of electronic and thermal Enthalpies -666.846882 Eh
Sum of electronic and thermal Free Energies -666.896660 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9931 -1.9886 0.2422 5.3799

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.9482 -85.9768 -87.2631 -14.5616 -0.6656 0.5973

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