GENERAL INFO

Title: 000072401
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45893
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 18 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: -1486.19721751 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7620 -0.8328 3.2036 5.0109

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.5031 -186.1326 -179.3187 8.0708 -20.0678 -7.6243

JOB |

Energies

Energy Value Units
SCF Done: -1486.19729547 Eh
Zero-point correction 0.352273 Eh
Thermal correction to Energy 0.379775 Eh
Thermal correction to Enthalpy 0.380719 Eh
Thermal correction to Gibbs Free Energy 0.294216 Eh
Sum of electronic and zero-point Energies -1485.845023 Eh
Sum of electronic and thermal Energies -1485.817521 Eh
Sum of electronic and thermal Enthalpies -1485.816577 Eh
Sum of electronic and thermal Free Energies -1485.903079 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7586 1.0790 -3.1320 5.0101

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.8827 -185.0050 -180.8882 -9.6879 18.4284 -8.0158

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