GENERAL INFO

Title: 000241796
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146926
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H9NO3
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: -704.064625698 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.9647 2.7775 2.1092 7.7891

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.5727 -87.6104 -81.4695 4.2150 18.8964 -1.7812

JOB |

Energies

Energy Value Units
SCF Done: -704.064631088 Eh
Zero-point correction 0.175760 Eh
Thermal correction to Energy 0.188596 Eh
Thermal correction to Enthalpy 0.189541 Eh
Thermal correction to Gibbs Free Energy 0.135555 Eh
Sum of electronic and zero-point Energies -703.888871 Eh
Sum of electronic and thermal Energies -703.876035 Eh
Sum of electronic and thermal Enthalpies -703.875090 Eh
Sum of electronic and thermal Free Energies -703.929076 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9855 2.7533 2.0712 7.7889

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.3683 -83.0495 -87.3057 -19.5392 -1.4991 -2.2719

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