GENERAL INFO

Title: 000191076
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116317
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 22 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: -1450.52605803 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9155 -0.0493 -3.3400 4.4338

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.9019 -136.1547 -163.7880 19.5400 1.9694 4.9530

JOB |

Energies

Energy Value Units
SCF Done: -1450.52605603 Eh
Zero-point correction 0.393401 Eh
Thermal correction to Energy 0.420877 Eh
Thermal correction to Enthalpy 0.421822 Eh
Thermal correction to Gibbs Free Energy 0.334219 Eh
Sum of electronic and zero-point Energies -1450.132655 Eh
Sum of electronic and thermal Energies -1450.105179 Eh
Sum of electronic and thermal Enthalpies -1450.104235 Eh
Sum of electronic and thermal Free Energies -1450.191837 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4872 0.7660 -4.1048 4.4326

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.9183 -187.5553 -172.9348 -0.0831 -0.4931 13.0438

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