GENERAL INFO

Title: 000174812
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107259
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 9 Cl 5 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: -2760.91334295 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5736 -0.0051 1.4561 2.9570

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.0390 -130.5181 -129.4875 -0.0182 3.3074 -0.0032

JOB |

Energies

Energy Value Units
SCF Done: -2760.91333741 Eh
Zero-point correction 0.165109 Eh
Thermal correction to Energy 0.182300 Eh
Thermal correction to Enthalpy 0.183244 Eh
Thermal correction to Gibbs Free Energy 0.116660 Eh
Sum of electronic and zero-point Energies -2760.748228 Eh
Sum of electronic and thermal Energies -2760.731037 Eh
Sum of electronic and thermal Enthalpies -2760.730093 Eh
Sum of electronic and thermal Free Energies -2760.796677 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5573 -0.0049 1.4847 2.9570

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.7987 -130.5183 -129.4412 -0.0225 4.0261 -0.0044

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