GENERAL INFO

Title: 000081058
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50241
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: -1378.28164340 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2036 -0.0151 -0.7734 1.4307

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.7587 -84.6065 -87.8663 0.0219 -2.1230 -0.0749

JOB |

Energies

Energy Value Units
SCF Done: -1378.28165163 Eh
Zero-point correction 0.120748 Eh
Thermal correction to Energy 0.132085 Eh
Thermal correction to Enthalpy 0.133029 Eh
Thermal correction to Gibbs Free Energy 0.080765 Eh
Sum of electronic and zero-point Energies -1378.160904 Eh
Sum of electronic and thermal Energies -1378.149567 Eh
Sum of electronic and thermal Enthalpies -1378.148623 Eh
Sum of electronic and thermal Free Energies -1378.200886 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1962 0.0542 -0.7831 1.4307

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.5597 -84.5766 -88.0180 0.7405 1.9678 0.1281

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