GENERAL INFO

Title: 000142669
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76198
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 6 Cl 2 O 2
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: -1378.24260133 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.0013 0.0013

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.7165 -93.4721 -81.2412 12.3779 -0.0015 0.0039

JOB |

Energies

Energy Value Units
SCF Done: -1378.24266431 Eh
Zero-point correction 0.118105 Eh
Thermal correction to Energy 0.130610 Eh
Thermal correction to Enthalpy 0.131554 Eh
Thermal correction to Gibbs Free Energy 0.077253 Eh
Sum of electronic and zero-point Energies -1378.124559 Eh
Sum of electronic and thermal Energies -1378.112054 Eh
Sum of electronic and thermal Enthalpies -1378.111110 Eh
Sum of electronic and thermal Free Energies -1378.165411 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.0013 0.0013

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.4275 -87.7643 -81.2400 13.9091 0.0023 -0.0035

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