GENERAL INFO

Title: 000133775
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68163
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 24 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: -1564.96558583 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8744 1.6054 -0.3408 7.0676

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.8709 -189.0601 -182.9185 -0.2007 11.8970 -3.0550

JOB |

Energies

Energy Value Units
SCF Done: -1564.96562356 Eh
Zero-point correction 0.424675 Eh
Thermal correction to Energy 0.454164 Eh
Thermal correction to Enthalpy 0.455108 Eh
Thermal correction to Gibbs Free Energy 0.362486 Eh
Sum of electronic and zero-point Energies -1564.540948 Eh
Sum of electronic and thermal Energies -1564.511460 Eh
Sum of electronic and thermal Enthalpies -1564.510516 Eh
Sum of electronic and thermal Free Energies -1564.603137 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8479 -1.7016 -0.4047 7.0678

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.6003 -185.1516 -186.6146 6.0246 -10.4981 -4.5087

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