GENERAL INFO

Title: 000188704
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117597
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 20 Cl 1 N 1 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: -2040.14225857 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7826 -1.1374 -1.4136 2.5435

Quadrupole moment

XX YY ZZ XY XZ YZ
-227.8864 -190.5620 -190.0525 -0.1365 12.0942 -2.8836

JOB |

Energies

Energy Value Units
SCF Done: -2040.14212171 Eh
Zero-point correction 0.388813 Eh
Thermal correction to Energy 0.418463 Eh
Thermal correction to Enthalpy 0.419408 Eh
Thermal correction to Gibbs Free Energy 0.324559 Eh
Sum of electronic and zero-point Energies -2039.753309 Eh
Sum of electronic and thermal Energies -2039.723658 Eh
Sum of electronic and thermal Enthalpies -2039.722714 Eh
Sum of electronic and thermal Free Energies -2039.817563 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6597 0.9234 1.6918 2.5435

Quadrupole moment

XX YY ZZ XY XZ YZ
-229.3578 -189.6124 -188.9694 2.0315 -9.4797 -2.6534

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