GENERAL INFO

Title: 000074709
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41929
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 10 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: -724.171487006 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2179 0.6787 0.1022 1.3980

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.6115 -74.3780 -80.6740 0.4296 -1.7411 -3.8471

JOB |

Energies

Energy Value Units
SCF Done: -724.171473175 Eh
Zero-point correction 0.177750 Eh
Thermal correction to Energy 0.192139 Eh
Thermal correction to Enthalpy 0.193083 Eh
Thermal correction to Gibbs Free Energy 0.136201 Eh
Sum of electronic and zero-point Energies -723.993723 Eh
Sum of electronic and thermal Energies -723.979334 Eh
Sum of electronic and thermal Enthalpies -723.978390 Eh
Sum of electronic and thermal Free Energies -724.035273 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2332 -0.6427 0.1429 1.3979

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.7835 -74.3518 -80.6917 0.4020 1.7277 3.8278

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