GENERAL INFO

Title: 000291140
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182096
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H8Cl2O4
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: -1643.91872371 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5703 0.0270 1.7303 1.8221

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.0389 -122.9636 -102.9212 -2.7905 8.6355 -0.8874

JOB |

Energies

Energy Value Units
SCF Done: -1643.91865116 Eh
Zero-point correction 0.166883 Eh
Thermal correction to Energy 0.183464 Eh
Thermal correction to Enthalpy 0.184408 Eh
Thermal correction to Gibbs Free Energy 0.118441 Eh
Sum of electronic and zero-point Energies -1643.751768 Eh
Sum of electronic and thermal Energies -1643.735187 Eh
Sum of electronic and thermal Enthalpies -1643.734243 Eh
Sum of electronic and thermal Free Energies -1643.800211 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5576 -0.6672 -1.6014 1.8222

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.8115 -118.6729 -106.1143 6.6120 6.0893 8.2452

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