GENERAL INFO

Title: 000251498
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154972
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: -666.969942031 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9934 -0.2281 0.0331 3.0022

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.0783 -91.6329 -90.9699 -6.4472 0.9846 -0.0279

JOB |

Energies

Energy Value Units
SCF Done: -666.969941891 Eh
Zero-point correction 0.178342 Eh
Thermal correction to Energy 0.190723 Eh
Thermal correction to Enthalpy 0.191667 Eh
Thermal correction to Gibbs Free Energy 0.137129 Eh
Sum of electronic and zero-point Energies -666.791600 Eh
Sum of electronic and thermal Energies -666.779219 Eh
Sum of electronic and thermal Enthalpies -666.778275 Eh
Sum of electronic and thermal Free Energies -666.832813 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9936 -0.2252 0.0322 3.0022

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.2006 -91.6486 -90.9906 6.4158 0.1803 -0.0566

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