GENERAL INFO

Title: 000273538
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170497
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H7ClO4
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: -1069.19119025 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3843 -3.0657 0.8771 6.2576

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.7554 -76.4848 -82.1060 -7.2479 1.3965 -2.9957

JOB |

Energies

Energy Value Units
SCF Done: -1069.19116269 Eh
Zero-point correction 0.137353 Eh
Thermal correction to Energy 0.149265 Eh
Thermal correction to Enthalpy 0.150209 Eh
Thermal correction to Gibbs Free Energy 0.098718 Eh
Sum of electronic and zero-point Energies -1069.053810 Eh
Sum of electronic and thermal Energies -1069.041898 Eh
Sum of electronic and thermal Enthalpies -1069.040954 Eh
Sum of electronic and thermal Free Energies -1069.092444 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9701 -3.8022 -0.0036 6.2577

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.7162 -76.7846 -83.2963 -6.9938 0.0166 -0.0076

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