GENERAL INFO

Title: 000092555
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59910
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 9 N 1 O 3
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: -704.055590878 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.4975 4.9107 1.2145 10.7607

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.6722 -88.4676 -81.1862 9.5131 3.0905 1.0523

JOB |

Energies

Energy Value Units
SCF Done: -704.055556229 Eh
Zero-point correction 0.175792 Eh
Thermal correction to Energy 0.189151 Eh
Thermal correction to Enthalpy 0.190095 Eh
Thermal correction to Gibbs Free Energy 0.135149 Eh
Sum of electronic and zero-point Energies -703.879764 Eh
Sum of electronic and thermal Energies -703.866405 Eh
Sum of electronic and thermal Enthalpies -703.865461 Eh
Sum of electronic and thermal Free Energies -703.920407 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.5677 4.8551 0.8258 10.7608

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.2268 -86.9636 -82.6654 -9.4877 -1.8631 -3.8977

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