GENERAL INFO

Title: 000190232
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116559
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 8 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: -648.850438718 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1594 -0.9917 0.0810 1.5278

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.2423 -83.2297 -84.4839 0.1634 -1.8943 -0.0494

JOB |

Energies

Energy Value Units
SCF Done: -648.850436862 Eh
Zero-point correction 0.162099 Eh
Thermal correction to Energy 0.173251 Eh
Thermal correction to Enthalpy 0.174195 Eh
Thermal correction to Gibbs Free Energy 0.124873 Eh
Sum of electronic and zero-point Energies -648.688338 Eh
Sum of electronic and thermal Energies -648.677186 Eh
Sum of electronic and thermal Enthalpies -648.676241 Eh
Sum of electronic and thermal Free Energies -648.725564 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1492 1.0066 0.0022 1.5277

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.2556 -83.1236 -84.6249 0.4678 0.0001 -0.0215

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