GENERAL INFO

Title: 000006199
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3820
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 6 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: -647.620934406 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7424 4.6319 -0.0003 6.6290

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.1285 -73.9274 -82.4244 -8.7696 0.0035 0.0026

JOB |

Energies

Energy Value Units
SCF Done: -647.620934386 Eh
Zero-point correction 0.140029 Eh
Thermal correction to Energy 0.149809 Eh
Thermal correction to Enthalpy 0.150753 Eh
Thermal correction to Gibbs Free Energy 0.104626 Eh
Sum of electronic and zero-point Energies -647.480906 Eh
Sum of electronic and thermal Energies -647.471126 Eh
Sum of electronic and thermal Enthalpies -647.470181 Eh
Sum of electronic and thermal Free Energies -647.516308 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7503 4.6237 -0.0003 6.6290

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.9712 -73.7373 -82.4244 -8.5787 0.0027 0.0018

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