GENERAL INFO

Title: 000230407
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140836
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H8O5
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: -608.817685651 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3044 -4.3753 -0.6547 4.6123

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.5080 -67.3026 -67.5791 -7.4547 9.3901 1.9726

JOB |

Energies

Energy Value Units
SCF Done: -608.817670581 Eh
Zero-point correction 0.136953 Eh
Thermal correction to Energy 0.149733 Eh
Thermal correction to Enthalpy 0.150677 Eh
Thermal correction to Gibbs Free Energy 0.095037 Eh
Sum of electronic and zero-point Energies -608.680718 Eh
Sum of electronic and thermal Energies -608.667938 Eh
Sum of electronic and thermal Enthalpies -608.666994 Eh
Sum of electronic and thermal Free Energies -608.722634 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3001 -3.7392 -2.3669 4.6124

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.9626 -69.5499 -65.8514 -11.3132 5.8064 0.5386

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