GENERAL INFO

Title: 000263091
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167916
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H10O6
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: -761.250428799 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0265 -6.4688 -0.0302 6.4689

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.2629 -80.1334 -92.8309 -0.0137 13.9024 0.0843

JOB |

Energies

Energy Value Units
SCF Done: -761.250481897 Eh
Zero-point correction 0.174013 Eh
Thermal correction to Energy 0.189845 Eh
Thermal correction to Enthalpy 0.190789 Eh
Thermal correction to Gibbs Free Energy 0.128828 Eh
Sum of electronic and zero-point Energies -761.076469 Eh
Sum of electronic and thermal Energies -761.060637 Eh
Sum of electronic and thermal Enthalpies -761.059693 Eh
Sum of electronic and thermal Free Energies -761.121654 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0026 6.4686 -0.0001 6.4686

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.4621 -81.6718 -88.6298 -0.0041 -16.0574 0.0029

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