GENERAL INFO

Title: 000097768
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62470
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 6 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: -3181.02065145 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7865 -0.0002 -2.6199 3.1710

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.9879 -133.3051 -128.6494 -0.0016 -5.1250 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -3181.02056177 Eh
Zero-point correction 0.131069 Eh
Thermal correction to Energy 0.146583 Eh
Thermal correction to Enthalpy 0.147527 Eh
Thermal correction to Gibbs Free Energy 0.087624 Eh
Sum of electronic and zero-point Energies -3180.889493 Eh
Sum of electronic and thermal Energies -3180.873979 Eh
Sum of electronic and thermal Enthalpies -3180.873035 Eh
Sum of electronic and thermal Free Energies -3180.932937 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1557 0.0000 3.1676 3.1714

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.8628 -133.3045 -126.0416 -0.0001 -3.0401 0.0000

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