GENERAL INFO

Title: 000092170
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60213
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 8 Cl 6 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: -3257.34263954 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0095 5.9688 -1.6288 6.1871

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.5109 -128.0110 -142.0128 0.0193 -0.0188 -2.2987

JOB |

Energies

Energy Value Units
SCF Done: -3257.34260169 Eh
Zero-point correction 0.154566 Eh
Thermal correction to Energy 0.173573 Eh
Thermal correction to Enthalpy 0.174517 Eh
Thermal correction to Gibbs Free Energy 0.106066 Eh
Sum of electronic and zero-point Energies -3257.188036 Eh
Sum of electronic and thermal Energies -3257.169029 Eh
Sum of electronic and thermal Enthalpies -3257.168085 Eh
Sum of electronic and thermal Free Energies -3257.236536 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0004 -5.6138 2.6004 6.1869

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.5107 -129.5983 -137.2455 0.0016 0.0212 -8.2836

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