GENERAL INFO

Title: 000092122
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60364
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 22 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: -1451.45534118 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9435 3.1788 -3.4097 8.3632

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.4849 -173.3664 -172.2838 -6.5667 6.0522 2.8283

JOB |

Energies

Energy Value Units
SCF Done: -1451.45537038 Eh
Zero-point correction 0.401078 Eh
Thermal correction to Energy 0.429083 Eh
Thermal correction to Enthalpy 0.430027 Eh
Thermal correction to Gibbs Free Energy 0.342244 Eh
Sum of electronic and zero-point Energies -1451.054292 Eh
Sum of electronic and thermal Energies -1451.026287 Eh
Sum of electronic and thermal Enthalpies -1451.025343 Eh
Sum of electronic and thermal Free Energies -1451.113127 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.8437 -3.5598 3.2292 8.3628

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.7335 -174.0445 -171.9692 6.2972 -5.5473 2.9103

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