GENERAL INFO

Title: 000284727
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179689
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H12O6
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: -914.709520243 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9529 0.2720 0.4789 2.0290

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.9524 -102.8652 -104.7710 -3.7859 -0.7402 7.5417

JOB |

Energies

Energy Value Units
SCF Done: -914.709518775 Eh
Zero-point correction 0.223277 Eh
Thermal correction to Energy 0.239347 Eh
Thermal correction to Enthalpy 0.240291 Eh
Thermal correction to Gibbs Free Energy 0.176414 Eh
Sum of electronic and zero-point Energies -914.486242 Eh
Sum of electronic and thermal Energies -914.470172 Eh
Sum of electronic and thermal Enthalpies -914.469228 Eh
Sum of electronic and thermal Free Energies -914.533105 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9637 0.3025 0.4126 2.0292

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.1790 -102.2383 -105.4104 -3.5809 -1.2470 7.5085

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