GENERAL INFO

Title: 000156428
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95591
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 24 O 9
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: -1451.71133109 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6409 -4.4216 2.2534 5.2269

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.0580 -156.6624 -180.8890 18.0273 8.4007 -9.9512

JOB |

Energies

Energy Value Units
SCF Done: -1451.71131637 Eh
Zero-point correction 0.413966 Eh
Thermal correction to Energy 0.443036 Eh
Thermal correction to Enthalpy 0.443980 Eh
Thermal correction to Gibbs Free Energy 0.351401 Eh
Sum of electronic and zero-point Energies -1451.297350 Eh
Sum of electronic and thermal Energies -1451.268280 Eh
Sum of electronic and thermal Enthalpies -1451.267336 Eh
Sum of electronic and thermal Free Energies -1451.359915 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7709 -4.7874 -1.9511 5.2269

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.5532 -162.1763 -182.7687 -9.4382 2.0394 11.4149

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