GENERAL INFO

Title: 000079874
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50991
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: -1378.27746037 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4080 -1.2957 -1.8221 4.0759

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.8951 -77.0288 -87.6559 3.0447 0.1929 -0.6457

JOB |

Energies

Energy Value Units
SCF Done: -1378.27744736 Eh
Zero-point correction 0.120388 Eh
Thermal correction to Energy 0.130933 Eh
Thermal correction to Enthalpy 0.131877 Eh
Thermal correction to Gibbs Free Energy 0.081993 Eh
Sum of electronic and zero-point Energies -1378.157059 Eh
Sum of electronic and thermal Energies -1378.146514 Eh
Sum of electronic and thermal Enthalpies -1378.145570 Eh
Sum of electronic and thermal Free Energies -1378.195455 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4885 -1.0902 -1.8045 4.0761

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.5770 -76.5039 -87.5000 1.8913 -0.6095 0.1942

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