GENERAL INFO

Title: 000097257
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63688
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -683.801346004 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0534 -3.7627 0.0565 3.9078

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.1704 -77.8754 -75.2104 -0.7354 0.3865 0.1284

JOB |

Energies

Energy Value Units
SCF Done: -683.801348472 Eh
Zero-point correction 0.130113 Eh
Thermal correction to Energy 0.141063 Eh
Thermal correction to Enthalpy 0.142007 Eh
Thermal correction to Gibbs Free Energy 0.092837 Eh
Sum of electronic and zero-point Energies -683.671235 Eh
Sum of electronic and thermal Energies -683.660285 Eh
Sum of electronic and thermal Enthalpies -683.659341 Eh
Sum of electronic and thermal Free Energies -683.708512 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0310 -3.7693 0.0038 3.9078

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.1974 -77.9470 -75.2157 0.7313 0.0192 -0.0035

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