GENERAL INFO

Title: 000203493
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120775
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 20 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: -2219.89966972 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6793 3.3097 -2.1221 6.9074

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.7250 -183.0267 -177.5620 -5.1891 5.1676 2.2295

JOB |

Energies

Energy Value Units
SCF Done: -2219.89966489 Eh
Zero-point correction 0.367914 Eh
Thermal correction to Energy 0.398812 Eh
Thermal correction to Enthalpy 0.399756 Eh
Thermal correction to Gibbs Free Energy 0.299791 Eh
Sum of electronic and zero-point Energies -2219.531751 Eh
Sum of electronic and thermal Energies -2219.500853 Eh
Sum of electronic and thermal Enthalpies -2219.499909 Eh
Sum of electronic and thermal Free Energies -2219.599874 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7196 6.0521 1.9210 6.9075

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.9569 -175.5566 -178.0119 2.5005 6.0541 1.6190

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