GENERAL INFO

Title: 000296138
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186448
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H7NO2
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: -627.773387597 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4391 -5.6702 0.0003 7.8572

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.0310 -75.2183 -81.2177 12.9837 0.0007 -0.0020

JOB |

Energies

Energy Value Units
SCF Done: -627.773387467 Eh
Zero-point correction 0.152795 Eh
Thermal correction to Energy 0.162637 Eh
Thermal correction to Enthalpy 0.163581 Eh
Thermal correction to Gibbs Free Energy 0.117268 Eh
Sum of electronic and zero-point Energies -627.620593 Eh
Sum of electronic and thermal Energies -627.610751 Eh
Sum of electronic and thermal Enthalpies -627.609807 Eh
Sum of electronic and thermal Free Energies -627.656120 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4178 5.6907 0.0003 7.8572

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.3204 -75.5122 -81.2177 12.7880 -0.0005 0.0018

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