GENERAL INFO

Title: 000198084
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120589
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 16 O 7
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: -1372.81786139 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7493 -2.8334 -0.7743 5.5842

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.2734 -169.8554 -168.9525 -25.2002 0.0149 -15.3927

JOB |

Energies

Energy Value Units
SCF Done: -1372.81785531 Eh
Zero-point correction 0.327655 Eh
Thermal correction to Energy 0.352287 Eh
Thermal correction to Enthalpy 0.353231 Eh
Thermal correction to Gibbs Free Energy 0.276079 Eh
Sum of electronic and zero-point Energies -1372.490200 Eh
Sum of electronic and thermal Energies -1372.465569 Eh
Sum of electronic and thermal Enthalpies -1372.464624 Eh
Sum of electronic and thermal Free Energies -1372.541776 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7722 2.8128 0.7060 5.5843

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.1291 -170.6241 -168.3987 25.0350 -0.5509 -15.4050

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