GENERAL INFO

Title: 000294175
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190207
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H6O5
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: -759.885583530 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1821 -5.7193 1.8369 6.7978

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.6665 -81.6477 -89.3038 8.9097 1.7415 0.8084

JOB |

Energies

Energy Value Units
SCF Done: -759.885599672 Eh
Zero-point correction 0.139516 Eh
Thermal correction to Energy 0.152306 Eh
Thermal correction to Enthalpy 0.153250 Eh
Thermal correction to Gibbs Free Energy 0.099623 Eh
Sum of electronic and zero-point Energies -759.746083 Eh
Sum of electronic and thermal Energies -759.733294 Eh
Sum of electronic and thermal Enthalpies -759.732350 Eh
Sum of electronic and thermal Free Energies -759.785977 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5701 6.1406 -1.3777 6.7978

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.5823 -83.4260 -88.9930 -9.4507 -2.5062 0.8094

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