GENERAL INFO

Title: 000176900
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105312
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 6 Cl 2 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: -1528.53688553 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2553 3.7227 2.6762 4.5920

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.4079 -84.1203 -99.6842 0.0768 7.7688 -1.5527

JOB |

Energies

Energy Value Units
SCF Done: -1528.53688797 Eh
Zero-point correction 0.127175 Eh
Thermal correction to Energy 0.141150 Eh
Thermal correction to Enthalpy 0.142094 Eh
Thermal correction to Gibbs Free Energy 0.083897 Eh
Sum of electronic and zero-point Energies -1528.409713 Eh
Sum of electronic and thermal Energies -1528.395738 Eh
Sum of electronic and thermal Enthalpies -1528.394794 Eh
Sum of electronic and thermal Free Energies -1528.452991 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2365 -4.1234 2.0064 4.5918

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.4968 -83.1230 -99.0077 2.6249 -8.2437 3.8594

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