GENERAL INFO

Title: 000167969
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103213
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 20 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: -1450.39686847 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5097 0.3407 1.5721 1.6874

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.8997 -199.4794 -163.6540 6.3894 -1.0872 -0.0730

JOB |

Energies

Energy Value Units
SCF Done: -1450.39686667 Eh
Zero-point correction 0.377236 Eh
Thermal correction to Energy 0.404037 Eh
Thermal correction to Enthalpy 0.404981 Eh
Thermal correction to Gibbs Free Energy 0.320789 Eh
Sum of electronic and zero-point Energies -1450.019631 Eh
Sum of electronic and thermal Energies -1449.992830 Eh
Sum of electronic and thermal Enthalpies -1449.991886 Eh
Sum of electronic and thermal Free Energies -1450.076077 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5291 0.2427 1.5842 1.6877

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.5507 -199.5691 -163.8204 5.0567 -0.9192 -2.1298

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