GENERAL INFO

Title: 000044215
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28897
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 7 Cl 1 O 4
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: -1069.17915696 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1486 -1.0182 1.1822 2.6553

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.0338 -80.4733 -82.7652 7.7683 4.2771 -2.7425

JOB |

Energies

Energy Value Units
SCF Done: -1069.17916674 Eh
Zero-point correction 0.137437 Eh
Thermal correction to Energy 0.150093 Eh
Thermal correction to Enthalpy 0.151037 Eh
Thermal correction to Gibbs Free Energy 0.097703 Eh
Sum of electronic and zero-point Energies -1069.041730 Eh
Sum of electronic and thermal Energies -1069.029074 Eh
Sum of electronic and thermal Enthalpies -1069.028130 Eh
Sum of electronic and thermal Free Energies -1069.081464 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1371 -1.1861 1.0378 2.6554

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.5261 -81.5824 -83.3305 6.6026 2.7340 -3.8092

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