GENERAL INFO

Title: 000164146
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100698
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 20 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: -1449.34900424 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8701 -1.9409 -2.8412 3.9162

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.1782 -161.7016 -160.4934 -13.9279 7.4852 -11.2430

JOB |

Energies

Energy Value Units
SCF Done: -1449.34896504 Eh
Zero-point correction 0.371552 Eh
Thermal correction to Energy 0.398091 Eh
Thermal correction to Enthalpy 0.399035 Eh
Thermal correction to Gibbs Free Energy 0.314240 Eh
Sum of electronic and zero-point Energies -1448.977413 Eh
Sum of electronic and thermal Energies -1448.950874 Eh
Sum of electronic and thermal Enthalpies -1448.949930 Eh
Sum of electronic and thermal Free Energies -1449.034725 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9098 0.1914 3.4127 3.9154

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.6675 -152.4597 -171.5713 15.0951 2.2606 -4.8537

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