GENERAL INFO

Title: 000120923
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92852
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: -1527.79511750 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8102 -6.4157 -1.5301 6.8395

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.0750 -166.0695 -171.6589 -8.4298 -14.4381 6.2357

JOB |

Energies

Energy Value Units
SCF Done: -1527.79515381 Eh
Zero-point correction 0.425920 Eh
Thermal correction to Energy 0.456690 Eh
Thermal correction to Enthalpy 0.457634 Eh
Thermal correction to Gibbs Free Energy 0.363023 Eh
Sum of electronic and zero-point Energies -1527.369234 Eh
Sum of electronic and thermal Energies -1527.338464 Eh
Sum of electronic and thermal Enthalpies -1527.337520 Eh
Sum of electronic and thermal Free Energies -1527.432131 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8856 -6.4959 1.0159 6.8399

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.3870 -164.0236 -176.4302 -13.1271 -10.1829 1.9860

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