GENERAL INFO

Title: 000125181
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76925
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 10 O 6
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: -761.309883426 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6693 -1.2014 -0.5831 1.4937

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.8032 -87.8547 -87.1394 -3.1772 -9.7343 0.6866

JOB |

Energies

Energy Value Units
SCF Done: -761.309870541 Eh
Zero-point correction 0.175205 Eh
Thermal correction to Energy 0.190268 Eh
Thermal correction to Enthalpy 0.191213 Eh
Thermal correction to Gibbs Free Energy 0.128091 Eh
Sum of electronic and zero-point Energies -761.134666 Eh
Sum of electronic and thermal Energies -761.119602 Eh
Sum of electronic and thermal Enthalpies -761.118658 Eh
Sum of electronic and thermal Free Energies -761.181780 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6632 -1.3070 -0.2891 1.4939

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.3178 -87.4728 -88.2268 8.3828 -5.2931 -0.2050

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