GENERAL INFO

Title: 000176550
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106724
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 6 Cl 4 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: -2450.40351165 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4344 2.2268 -1.0265 2.8408

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.3369 -128.4210 -127.3430 1.5124 1.4225 -0.2064

JOB |

Energies

Energy Value Units
SCF Done: -2450.40353702 Eh
Zero-point correction 0.146503 Eh
Thermal correction to Energy 0.163207 Eh
Thermal correction to Enthalpy 0.164151 Eh
Thermal correction to Gibbs Free Energy 0.099578 Eh
Sum of electronic and zero-point Energies -2450.257034 Eh
Sum of electronic and thermal Energies -2450.240330 Eh
Sum of electronic and thermal Enthalpies -2450.239386 Eh
Sum of electronic and thermal Free Energies -2450.303959 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3366 -2.3909 0.7519 2.8405

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.5983 -128.0421 -127.3228 0.4576 -2.1316 -0.3655

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