GENERAL INFO

Title: 000156478
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95555
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 26 H 20 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: -1677.71067220 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.8884 -9.8333 -1.3208 13.3207

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.8587 -202.0629 -189.7810 26.2350 13.3728 -11.6557

JOB |

Energies

Energy Value Units
SCF Done: -1677.71060250 Eh
Zero-point correction 0.404318 Eh
Thermal correction to Energy 0.435038 Eh
Thermal correction to Enthalpy 0.435982 Eh
Thermal correction to Gibbs Free Energy 0.342461 Eh
Sum of electronic and zero-point Energies -1677.306284 Eh
Sum of electronic and thermal Energies -1677.275565 Eh
Sum of electronic and thermal Enthalpies -1677.274621 Eh
Sum of electronic and thermal Free Energies -1677.368141 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.7827 -7.5805 6.5454 13.3208

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.0729 -186.4356 -203.4035 -13.0880 23.2970 9.3079

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