GENERAL INFO

Title: 000014989
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9039
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 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: -1488.61036326 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5741 0.1204 1.8799 3.1898

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.8078 -170.5002 -179.7829 42.5216 15.4391 -5.7225

JOB |

Energies

Energy Value Units
SCF Done: -1488.61019688 Eh
Zero-point correction 0.398905 Eh
Thermal correction to Energy 0.426028 Eh
Thermal correction to Enthalpy 0.426972 Eh
Thermal correction to Gibbs Free Energy 0.342013 Eh
Sum of electronic and zero-point Energies -1488.211292 Eh
Sum of electronic and thermal Energies -1488.184169 Eh
Sum of electronic and thermal Enthalpies -1488.183224 Eh
Sum of electronic and thermal Free Energies -1488.268184 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4874 -0.7642 -1.8467 3.1908

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.8680 -153.4649 -179.1729 -41.4249 -14.0075 -3.9134

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