GENERAL INFO

Title: 000187022
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112026
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 18 Cl 2 O 8
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: -2292.92969506 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6372 -2.0518 1.7825 3.1730

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.4369 -184.1556 -184.5633 14.9179 15.9347 -6.6501

JOB |

Energies

Energy Value Units
SCF Done: -2292.92965078 Eh
Zero-point correction 0.346675 Eh
Thermal correction to Energy 0.375552 Eh
Thermal correction to Enthalpy 0.376496 Eh
Thermal correction to Gibbs Free Energy 0.282954 Eh
Sum of electronic and zero-point Energies -2292.582975 Eh
Sum of electronic and thermal Energies -2292.554099 Eh
Sum of electronic and thermal Enthalpies -2292.553155 Eh
Sum of electronic and thermal Free Energies -2292.646697 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8875 1.6024 -1.9847 3.1732

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.4547 -180.8610 -183.9552 -15.7660 -14.7693 -5.4382

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