GENERAL INFO

Title: 000072815
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45737
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 24 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: -1527.73072765 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4173 -5.6669 -0.0193 5.6823

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.9800 -176.6059 -174.4356 1.5775 -0.5651 -0.9585

JOB |

Energies

Energy Value Units
SCF Done: -1527.73071179 Eh
Zero-point correction 0.421298 Eh
Thermal correction to Energy 0.454368 Eh
Thermal correction to Enthalpy 0.455312 Eh
Thermal correction to Gibbs Free Energy 0.355581 Eh
Sum of electronic and zero-point Energies -1527.309414 Eh
Sum of electronic and thermal Energies -1527.276344 Eh
Sum of electronic and thermal Enthalpies -1527.275400 Eh
Sum of electronic and thermal Free Energies -1527.375131 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2692 5.6752 -0.0858 5.6823

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.9110 -176.8531 -174.4035 -0.7936 0.6480 -0.7674

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