GENERAL INFO

Title: 000176118
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106851
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 8 Cl 2 O 5
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: -1604.90696669 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9179 -0.6038 -2.5347 3.9120

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.1053 -92.9045 -107.2107 -0.0672 1.7573 -2.5034

JOB |

Energies

Energy Value Units
SCF Done: -1604.90705602 Eh
Zero-point correction 0.157685 Eh
Thermal correction to Energy 0.171503 Eh
Thermal correction to Enthalpy 0.172447 Eh
Thermal correction to Gibbs Free Energy 0.115902 Eh
Sum of electronic and zero-point Energies -1604.749371 Eh
Sum of electronic and thermal Energies -1604.735553 Eh
Sum of electronic and thermal Enthalpies -1604.734609 Eh
Sum of electronic and thermal Free Energies -1604.791154 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1731 0.4406 2.2448 3.9117

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.6149 -92.5821 -106.4783 -0.6577 -1.2498 -0.3118

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