GENERAL INFO

Title: 000045442
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28194
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 11 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: -2800.16346758 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8343 -0.0216 -1.1738 3.0678

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.0843 -137.5802 -136.9750 -0.0922 -1.6604 0.0228

JOB |

Energies

Energy Value Units
SCF Done: -2800.16346334 Eh
Zero-point correction 0.192979 Eh
Thermal correction to Energy 0.212315 Eh
Thermal correction to Enthalpy 0.213260 Eh
Thermal correction to Gibbs Free Energy 0.140342 Eh
Sum of electronic and zero-point Energies -2799.970485 Eh
Sum of electronic and thermal Energies -2799.951148 Eh
Sum of electronic and thermal Enthalpies -2799.950204 Eh
Sum of electronic and thermal Free Energies -2800.023121 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8227 -0.0066 1.2015 3.0678

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.2731 -137.5810 -136.9886 0.0745 -2.2877 -0.0203

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