GENERAL INFO

Title: 000160116
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96294
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 8 Cl 6 O 1
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: -3258.29823470 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9882 0.0000 0.7072 1.2152

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.6213 -144.3587 -140.9298 -0.0005 0.6282 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -3258.29835623 Eh
Zero-point correction 0.164730 Eh
Thermal correction to Energy 0.181893 Eh
Thermal correction to Enthalpy 0.182837 Eh
Thermal correction to Gibbs Free Energy 0.119574 Eh
Sum of electronic and zero-point Energies -3258.133627 Eh
Sum of electronic and thermal Energies -3258.116463 Eh
Sum of electronic and thermal Enthalpies -3258.115519 Eh
Sum of electronic and thermal Free Energies -3258.178782 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7841 0.0000 -0.9273 1.2144

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.4016 -144.3586 -142.2144 0.0000 5.4578 0.0000

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