GENERAL INFO

Title: 000235046
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/137769
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: -704.139507090 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9814 -0.5972 1.3319 6.1569

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.5150 -95.1366 -83.7630 4.0345 0.5336 -0.3793

JOB |

Energies

Energy Value Units
SCF Done: -704.139512091 Eh
Zero-point correction 0.176812 Eh
Thermal correction to Energy 0.189941 Eh
Thermal correction to Enthalpy 0.190885 Eh
Thermal correction to Gibbs Free Energy 0.135543 Eh
Sum of electronic and zero-point Energies -703.962700 Eh
Sum of electronic and thermal Energies -703.949571 Eh
Sum of electronic and thermal Enthalpies -703.948627 Eh
Sum of electronic and thermal Free Energies -704.003969 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9905 0.1892 1.4097 6.1570

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.7481 -94.7157 -83.9026 4.2190 0.0174 -0.9966

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