GENERAL INFO

Title: 000291192
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182048
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H12O6
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: -762.486870122 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3128 -0.5935 2.0972 2.2019

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.1201 -68.4590 -81.9166 -4.9464 1.4383 3.7671

JOB |

Energies

Energy Value Units
SCF Done: -762.486898208 Eh
Zero-point correction 0.197682 Eh
Thermal correction to Energy 0.214180 Eh
Thermal correction to Enthalpy 0.215124 Eh
Thermal correction to Gibbs Free Energy 0.151857 Eh
Sum of electronic and zero-point Energies -762.289216 Eh
Sum of electronic and thermal Energies -762.272718 Eh
Sum of electronic and thermal Enthalpies -762.271774 Eh
Sum of electronic and thermal Free Energies -762.335041 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4326 0.3013 2.1378 2.2018

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.8220 -72.0201 -82.8242 4.3212 -2.3303 2.2838

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