GENERAL INFO

Title: 000134632
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72374
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: -1527.79604066 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7238 -0.3641 -0.3393 3.7569

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.3110 -165.1241 -176.5392 -4.5835 10.2046 7.4322

JOB |

Energies

Energy Value Units
SCF Done: -1527.79594687 Eh
Zero-point correction 0.425953 Eh
Thermal correction to Energy 0.456524 Eh
Thermal correction to Enthalpy 0.457469 Eh
Thermal correction to Gibbs Free Energy 0.362711 Eh
Sum of electronic and zero-point Energies -1527.369994 Eh
Sum of electronic and thermal Energies -1527.339423 Eh
Sum of electronic and thermal Enthalpies -1527.338478 Eh
Sum of electronic and thermal Free Energies -1527.433236 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7041 0.5023 -0.3796 3.7572

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.9005 -165.7389 -175.6759 -4.4797 -10.1973 -7.6415

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