GENERAL INFO

Title: 000260199
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159700
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H5Cl5O2
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: -2871.70725166 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7711 0.6139 0.5327 5.8281

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.0591 -146.9503 -131.3948 7.5901 -0.4529 -3.7295

JOB |

Energies

Energy Value Units
SCF Done: -2871.70729291 Eh
Zero-point correction 0.130405 Eh
Thermal correction to Energy 0.147753 Eh
Thermal correction to Enthalpy 0.148697 Eh
Thermal correction to Gibbs Free Energy 0.082678 Eh
Sum of electronic and zero-point Energies -2871.576888 Eh
Sum of electronic and thermal Energies -2871.559540 Eh
Sum of electronic and thermal Enthalpies -2871.558596 Eh
Sum of electronic and thermal Free Energies -2871.624615 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6405 -1.3519 0.5667 5.8279

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.0005 -148.1256 -132.2799 4.9924 0.6344 5.1898

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