GENERAL INFO

Title: 000124643
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90701
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 16 O 8
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: -1448.01948695 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5836 -1.9106 1.5215 7.0221

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.3777 -153.9925 -177.6590 34.6118 -8.8246 6.3591

JOB |

Energies

Energy Value Units
SCF Done: -1448.01946004 Eh
Zero-point correction 0.331434 Eh
Thermal correction to Energy 0.356980 Eh
Thermal correction to Enthalpy 0.357924 Eh
Thermal correction to Gibbs Free Energy 0.276447 Eh
Sum of electronic and zero-point Energies -1447.688026 Eh
Sum of electronic and thermal Energies -1447.662481 Eh
Sum of electronic and thermal Enthalpies -1447.661536 Eh
Sum of electronic and thermal Free Energies -1447.743013 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5441 1.9823 -1.5977 7.0220

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.2668 -152.9336 -177.7306 -34.2636 9.0822 5.7395

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