GENERAL INFO

Title: 000187206
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111896
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 20 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: -2294.15221373 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7116 -0.3946 1.3280 1.5575

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.5626 -183.6583 -187.5688 21.0725 25.2076 -9.3094

JOB |

Energies

Energy Value Units
SCF Done: -2294.15214648 Eh
Zero-point correction 0.369728 Eh
Thermal correction to Energy 0.399158 Eh
Thermal correction to Enthalpy 0.400102 Eh
Thermal correction to Gibbs Free Energy 0.304550 Eh
Sum of electronic and zero-point Energies -2293.782419 Eh
Sum of electronic and thermal Energies -2293.752989 Eh
Sum of electronic and thermal Enthalpies -2293.752045 Eh
Sum of electronic and thermal Free Energies -2293.847596 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5916 -0.0241 1.4407 1.5576

Quadrupole moment

XX YY ZZ XY XZ YZ
-205.6855 -183.5434 -179.7135 25.7214 18.2876 -4.8848

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