GENERAL INFO

Title: 000227455
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143179
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H9NO2
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: -628.967233872 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8632 1.4805 -0.5097 1.7879

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.9287 -73.4404 -81.7130 -2.4578 0.3033 3.2118

JOB |

Energies

Energy Value Units
SCF Done: -628.967241825 Eh
Zero-point correction 0.173827 Eh
Thermal correction to Energy 0.185240 Eh
Thermal correction to Enthalpy 0.186184 Eh
Thermal correction to Gibbs Free Energy 0.135270 Eh
Sum of electronic and zero-point Energies -628.793415 Eh
Sum of electronic and thermal Energies -628.782002 Eh
Sum of electronic and thermal Enthalpies -628.781057 Eh
Sum of electronic and thermal Free Energies -628.831972 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9635 1.4550 0.3895 1.7880

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.5514 -74.0161 -81.2510 2.3187 -0.3133 -3.7710

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