GENERAL INFO

Title: 000128630
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66093
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 26 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: -1452.89751711 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5102 2.9045 -4.9759 5.9562

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.7003 -169.3486 -176.5636 -5.1100 -8.9381 3.8940

JOB |

Energies

Energy Value Units
SCF Done: -1452.89732158 Eh
Zero-point correction 0.439254 Eh
Thermal correction to Energy 0.465931 Eh
Thermal correction to Enthalpy 0.466876 Eh
Thermal correction to Gibbs Free Energy 0.386849 Eh
Sum of electronic and zero-point Energies -1452.458068 Eh
Sum of electronic and thermal Energies -1452.431390 Eh
Sum of electronic and thermal Enthalpies -1452.430446 Eh
Sum of electronic and thermal Free Energies -1452.510472 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5209 -2.4642 5.2048 5.9562

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.7074 -168.8235 -177.4981 5.8361 8.1881 3.5680

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