GENERAL INFO

Title: 000068440
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43513
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 16 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: -1523.11068932 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2889 -0.4818 -1.5820 2.0967

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.1307 -210.4577 -155.4609 -16.6901 7.9152 6.5837

JOB |

Energies

Energy Value Units
SCF Done: -1523.11071516 Eh
Zero-point correction 0.335933 Eh
Thermal correction to Energy 0.363513 Eh
Thermal correction to Enthalpy 0.364457 Eh
Thermal correction to Gibbs Free Energy 0.273729 Eh
Sum of electronic and zero-point Energies -1522.774782 Eh
Sum of electronic and thermal Energies -1522.747202 Eh
Sum of electronic and thermal Enthalpies -1522.746258 Eh
Sum of electronic and thermal Free Energies -1522.836986 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2223 0.3401 1.6686 2.0961

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.1553 -209.7247 -154.3611 18.0696 -5.2033 2.1898

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