GENERAL INFO

Title: 000155725
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95864
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 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: -1489.53060172 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5641 -2.6744 -1.9941 5.6533

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.7271 -185.7852 -161.1442 1.5116 0.5621 -0.0089

JOB |

Energies

Energy Value Units
SCF Done: -1489.53069668 Eh
Zero-point correction 0.404234 Eh
Thermal correction to Energy 0.432855 Eh
Thermal correction to Enthalpy 0.433799 Eh
Thermal correction to Gibbs Free Energy 0.345737 Eh
Sum of electronic and zero-point Energies -1489.126463 Eh
Sum of electronic and thermal Energies -1489.097842 Eh
Sum of electronic and thermal Enthalpies -1489.096898 Eh
Sum of electronic and thermal Free Energies -1489.184959 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5271 3.3827 0.0808 5.6519

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.6536 -177.4402 -169.3976 -1.2914 0.3948 11.7040

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