GENERAL INFO

Title: 000298934
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188466
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H5NO2
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: -550.415797487 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3128 1.8730 0.0000 6.5848

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.7256 -60.4424 -71.0896 -9.8330 -0.0005 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -550.415806093 Eh
Zero-point correction 0.116475 Eh
Thermal correction to Energy 0.125727 Eh
Thermal correction to Enthalpy 0.126671 Eh
Thermal correction to Gibbs Free Energy 0.081958 Eh
Sum of electronic and zero-point Energies -550.299331 Eh
Sum of electronic and thermal Energies -550.290079 Eh
Sum of electronic and thermal Enthalpies -550.289135 Eh
Sum of electronic and thermal Free Energies -550.333848 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2499 -2.0732 0.0000 6.5848

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.1757 -60.8972 -71.0897 10.1077 0.0003 0.0001

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