GENERAL INFO

Title: 000076180
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47456
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 6 O 5
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: -759.887808592 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8402 0.8440 0.0019 5.9008

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.1214 -90.0710 -83.0819 -13.0580 -0.0018 -0.0030

JOB |

Energies

Energy Value Units
SCF Done: -759.887809703 Eh
Zero-point correction 0.140628 Eh
Thermal correction to Energy 0.153381 Eh
Thermal correction to Enthalpy 0.154325 Eh
Thermal correction to Gibbs Free Energy 0.100462 Eh
Sum of electronic and zero-point Energies -759.747181 Eh
Sum of electronic and thermal Energies -759.734429 Eh
Sum of electronic and thermal Enthalpies -759.733485 Eh
Sum of electronic and thermal Free Energies -759.787347 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8253 -0.9418 0.0019 5.9009

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.6393 -90.4404 -83.0819 -13.0132 0.0026 0.0031

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