GENERAL INFO

Title: 000256420
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162842
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H24O9
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: -1527.73357157 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2779 1.8560 -4.3232 5.2272

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.9736 -160.8153 -180.6011 -6.0845 7.6680 -3.3763

JOB |

Energies

Energy Value Units
SCF Done: -1527.73352237 Eh
Zero-point correction 0.421627 Eh
Thermal correction to Energy 0.454529 Eh
Thermal correction to Enthalpy 0.455473 Eh
Thermal correction to Gibbs Free Energy 0.355564 Eh
Sum of electronic and zero-point Energies -1527.311896 Eh
Sum of electronic and thermal Energies -1527.278993 Eh
Sum of electronic and thermal Enthalpies -1527.278049 Eh
Sum of electronic and thermal Free Energies -1527.377958 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7839 -3.5514 3.3954 5.2272

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.2862 -163.4776 -179.6944 7.2076 -2.5587 5.2282

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