GENERAL INFO

Title: 000092794
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59793
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 22 O 10
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: -1563.71980630 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7613 4.8030 -2.0600 6.4390

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.0265 -179.1976 -182.2480 12.0650 -0.4100 -19.8193

JOB |

Energies

Energy Value Units
SCF Done: -1563.71963882 Eh
Zero-point correction 0.402291 Eh
Thermal correction to Energy 0.431569 Eh
Thermal correction to Enthalpy 0.432514 Eh
Thermal correction to Gibbs Free Energy 0.339922 Eh
Sum of electronic and zero-point Energies -1563.317348 Eh
Sum of electronic and thermal Energies -1563.288069 Eh
Sum of electronic and thermal Enthalpies -1563.287125 Eh
Sum of electronic and thermal Free Energies -1563.379717 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0705 -4.0247 -2.9503 6.4398

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.2697 -188.4338 -171.8633 11.5155 2.9055 19.0103

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