GENERAL INFO

Title: 000173801
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107544
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: -1524.34958131 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3320 -0.4666 -1.1177 6.4468

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.6134 -182.1636 -183.2665 -6.9025 -11.0680 -7.7732

JOB |

Energies

Energy Value Units
SCF Done: -1524.34950224 Eh
Zero-point correction 0.358614 Eh
Thermal correction to Energy 0.387120 Eh
Thermal correction to Enthalpy 0.388065 Eh
Thermal correction to Gibbs Free Energy 0.295712 Eh
Sum of electronic and zero-point Energies -1523.990888 Eh
Sum of electronic and thermal Energies -1523.962382 Eh
Sum of electronic and thermal Enthalpies -1523.961438 Eh
Sum of electronic and thermal Free Energies -1524.053790 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3235 0.1363 1.2486 6.4471

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.0454 -178.3628 -186.9934 4.0483 12.1755 -6.4271

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