GENERAL INFO

Title: 000008266
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5450
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 4 Cl 6 O 4
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: -3405.28966079 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6081 -3.2473 -0.7984 3.3989

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.1508 -140.3041 -156.4902 3.3410 4.9393 3.3031

JOB |

Energies

Energy Value Units
SCF Done: -3405.28964308 Eh
Zero-point correction 0.118100 Eh
Thermal correction to Energy 0.137427 Eh
Thermal correction to Enthalpy 0.138371 Eh
Thermal correction to Gibbs Free Energy 0.068866 Eh
Sum of electronic and zero-point Energies -3405.171543 Eh
Sum of electronic and thermal Energies -3405.152216 Eh
Sum of electronic and thermal Enthalpies -3405.151272 Eh
Sum of electronic and thermal Free Energies -3405.220777 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1662 3.1821 -0.2514 3.3984

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.5310 -136.6895 -156.9109 -3.1213 -3.9733 -2.3341

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