GENERAL INFO

Title: 000289606
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183272
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H9Cl3O3
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: -2029.32194353 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0135 0.2353 -0.3771 0.4447

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.1411 -118.9124 -112.7256 7.6928 -2.3495 -0.9942

JOB |

Energies

Energy Value Units
SCF Done: -2029.32188201 Eh
Zero-point correction 0.174145 Eh
Thermal correction to Energy 0.192226 Eh
Thermal correction to Enthalpy 0.193171 Eh
Thermal correction to Gibbs Free Energy 0.124450 Eh
Sum of electronic and zero-point Energies -2029.147737 Eh
Sum of electronic and thermal Energies -2029.129656 Eh
Sum of electronic and thermal Enthalpies -2029.128711 Eh
Sum of electronic and thermal Free Energies -2029.197432 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0533 -0.2182 -0.3843 0.4451

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.6411 -116.5428 -112.7228 6.1706 2.5205 1.2321

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