GENERAL INFO

Title: 000214633
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127893
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: -627.739481686 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5703 -0.8675 0.0001 3.6742

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.5291 -87.4268 -81.3263 -13.0119 -0.0004 -0.0004

JOB |

Energies

Energy Value Units
SCF Done: -627.739474285 Eh
Zero-point correction 0.149694 Eh
Thermal correction to Energy 0.161253 Eh
Thermal correction to Enthalpy 0.162197 Eh
Thermal correction to Gibbs Free Energy 0.111866 Eh
Sum of electronic and zero-point Energies -627.589781 Eh
Sum of electronic and thermal Energies -627.578221 Eh
Sum of electronic and thermal Enthalpies -627.577277 Eh
Sum of electronic and thermal Free Energies -627.627608 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6100 -0.6835 -0.0001 3.6741

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.1732 -88.6578 -81.3258 12.6446 0.0002 0.0005

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