GENERAL INFO

Title: 000203458
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120825
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 24 Cl 2 O 6
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: -2222.37038885 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0139 0.0371 5.7693 5.7695

Quadrupole moment

XX YY ZZ XY XZ YZ
-209.8293 -179.4319 -180.7276 -10.4048 0.1747 0.0091

JOB |

Energies

Energy Value Units
SCF Done: -2222.37026081 Eh
Zero-point correction 0.412647 Eh
Thermal correction to Energy 0.442982 Eh
Thermal correction to Enthalpy 0.443927 Eh
Thermal correction to Gibbs Free Energy 0.349113 Eh
Sum of electronic and zero-point Energies -2221.957614 Eh
Sum of electronic and thermal Energies -2221.927278 Eh
Sum of electronic and thermal Enthalpies -2221.926334 Eh
Sum of electronic and thermal Free Energies -2222.021147 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7700 0.0464 0.0034 5.7702

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.1464 -203.7535 -185.5092 -0.1739 0.1241 16.0032

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