GENERAL INFO

Title: 000289605
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183273
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H7Cl5O3
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: -2948.05903901 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0706 -0.3718 -0.5037 0.6301

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.9044 -141.5234 -138.3922 -3.4185 -4.3829 3.5002

JOB |

Energies

Energy Value Units
SCF Done: -2948.05907440 Eh
Zero-point correction 0.155111 Eh
Thermal correction to Energy 0.175733 Eh
Thermal correction to Enthalpy 0.176677 Eh
Thermal correction to Gibbs Free Energy 0.102207 Eh
Sum of electronic and zero-point Energies -2947.903963 Eh
Sum of electronic and thermal Energies -2947.883342 Eh
Sum of electronic and thermal Enthalpies -2947.882397 Eh
Sum of electronic and thermal Free Energies -2947.956867 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0381 -0.0126 0.6285 0.6298

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.3983 -143.7572 -135.6840 0.0201 -5.3400 -0.0359

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