GENERAL INFO

Title: 000133657
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68225
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 18 O 9
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: -1524.30960468 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9347 -3.5063 0.7826 3.7122

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.7092 -211.1471 -168.1124 16.2228 -6.5530 -5.9341

JOB |

Energies

Energy Value Units
SCF Done: -1524.30967282 Eh
Zero-point correction 0.357912 Eh
Thermal correction to Energy 0.385536 Eh
Thermal correction to Enthalpy 0.386481 Eh
Thermal correction to Gibbs Free Energy 0.299965 Eh
Sum of electronic and zero-point Energies -1523.951760 Eh
Sum of electronic and thermal Energies -1523.924136 Eh
Sum of electronic and thermal Enthalpies -1523.923192 Eh
Sum of electronic and thermal Free Energies -1524.009708 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0231 -3.5439 0.4244 3.7130

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.0735 -210.2500 -169.8609 14.4714 -2.3125 -8.8439

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