GENERAL INFO

Title: 000224401
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131070
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: -628.969856107 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4880 0.2898 -0.6214 2.5807

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.4622 -90.2244 -80.6901 0.5571 -1.0993 -0.1912

JOB |

Energies

Energy Value Units
SCF Done: -628.969844312 Eh
Zero-point correction 0.173197 Eh
Thermal correction to Energy 0.185109 Eh
Thermal correction to Enthalpy 0.186054 Eh
Thermal correction to Gibbs Free Energy 0.133752 Eh
Sum of electronic and zero-point Energies -628.796647 Eh
Sum of electronic and thermal Energies -628.784735 Eh
Sum of electronic and thermal Enthalpies -628.783791 Eh
Sum of electronic and thermal Free Energies -628.836092 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4882 -0.2581 0.6339 2.5806

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.0083 -90.2287 -80.6867 -0.4618 1.1897 0.2073

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