GENERAL INFO

Title: 000227828
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142869
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H22O6
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: -1301.16693884 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9201 -2.6581 4.3393 5.1712

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.3079 -146.5920 -158.5952 -9.4798 1.2122 2.4339

JOB |

Energies

Energy Value Units
SCF Done: -1301.16691484 Eh
Zero-point correction 0.388768 Eh
Thermal correction to Energy 0.416551 Eh
Thermal correction to Enthalpy 0.417495 Eh
Thermal correction to Gibbs Free Energy 0.328126 Eh
Sum of electronic and zero-point Energies -1300.778147 Eh
Sum of electronic and thermal Energies -1300.750364 Eh
Sum of electronic and thermal Enthalpies -1300.749420 Eh
Sum of electronic and thermal Free Energies -1300.838789 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7541 -2.5748 -4.4205 5.1710

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.8718 -151.8662 -156.9205 0.1061 -1.7733 -1.8045

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