GENERAL INFO

Title: 000268840
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164097
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H6O4
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: -684.680865327 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0021 0.0021

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.4492 -73.0630 -81.0695 -28.7438 0.0014 0.0006

JOB |

Energies

Energy Value Units
SCF Done: -684.680863686 Eh
Zero-point correction 0.134885 Eh
Thermal correction to Energy 0.146384 Eh
Thermal correction to Enthalpy 0.147329 Eh
Thermal correction to Gibbs Free Energy 0.096026 Eh
Sum of electronic and zero-point Energies -684.545978 Eh
Sum of electronic and thermal Energies -684.534479 Eh
Sum of electronic and thermal Enthalpies -684.533535 Eh
Sum of electronic and thermal Free Energies -684.584837 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.0021 0.0021

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.1342 -73.3781 -81.0695 28.9952 -0.0014 0.0006

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