GENERAL INFO

Title: 000227808
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142886
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H12O6
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: -876.635435389 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7994 -2.5125 1.1834 3.3092

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.4867 -94.6924 -100.6226 3.2624 7.9647 1.7272

JOB |

Energies

Energy Value Units
SCF Done: -876.635418508 Eh
Zero-point correction 0.214221 Eh
Thermal correction to Energy 0.232210 Eh
Thermal correction to Enthalpy 0.233154 Eh
Thermal correction to Gibbs Free Energy 0.167166 Eh
Sum of electronic and zero-point Energies -876.421197 Eh
Sum of electronic and thermal Energies -876.403209 Eh
Sum of electronic and thermal Enthalpies -876.402264 Eh
Sum of electronic and thermal Free Energies -876.468253 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9646 2.3120 -1.3205 3.3089

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.0467 -93.9033 -99.8642 -4.3907 -8.5286 2.5281

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