GENERAL INFO

Title: 000094351
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61815
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 7 Cl 3 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: -1763.69596188 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0879 0.5700 -0.6161 0.8439

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.9744 -88.4307 -92.6258 1.5402 1.2440 -0.7286

JOB |

Energies

Energy Value Units
SCF Done: -1763.69596661 Eh
Zero-point correction 0.130071 Eh
Thermal correction to Energy 0.142011 Eh
Thermal correction to Enthalpy 0.142955 Eh
Thermal correction to Gibbs Free Energy 0.090399 Eh
Sum of electronic and zero-point Energies -1763.565896 Eh
Sum of electronic and thermal Energies -1763.553956 Eh
Sum of electronic and thermal Enthalpies -1763.553012 Eh
Sum of electronic and thermal Free Energies -1763.605567 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0699 -0.5543 -0.6326 0.8440

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.0993 -88.1747 -92.6806 1.1396 -1.2954 0.8735

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