GENERAL INFO

Title: 000264735
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167153
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: -667.019939911 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3718 -0.0989 0.1551 0.4148

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.6757 -81.3602 -90.6242 12.1494 2.9447 1.0484

JOB |

Energies

Energy Value Units
SCF Done: -667.019889335 Eh
Zero-point correction 0.179269 Eh
Thermal correction to Energy 0.191505 Eh
Thermal correction to Enthalpy 0.192449 Eh
Thermal correction to Gibbs Free Energy 0.137499 Eh
Sum of electronic and zero-point Energies -666.840621 Eh
Sum of electronic and thermal Energies -666.828384 Eh
Sum of electronic and thermal Enthalpies -666.827440 Eh
Sum of electronic and thermal Free Energies -666.882390 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3692 -0.0970 -0.1627 0.4149

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.0266 -83.0106 -90.7496 -12.3277 0.5526 0.8284

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