GENERAL INFO

Title: 000097722
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62912
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 24 O 7
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: -1377.47585453 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5151 1.2936 1.9670 2.4099

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.4347 -154.4484 -174.3539 7.1540 0.2573 -11.9821

JOB |

Energies

Energy Value Units
SCF Done: -1377.47583951 Eh
Zero-point correction 0.419055 Eh
Thermal correction to Energy 0.445921 Eh
Thermal correction to Enthalpy 0.446865 Eh
Thermal correction to Gibbs Free Energy 0.361361 Eh
Sum of electronic and zero-point Energies -1377.056785 Eh
Sum of electronic and thermal Energies -1377.029919 Eh
Sum of electronic and thermal Enthalpies -1377.028975 Eh
Sum of electronic and thermal Free Energies -1377.114479 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5055 -1.4877 1.8270 2.4097

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.7827 -158.0600 -171.3950 7.3141 0.2590 13.6003

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