GENERAL INFO

Title: 000220743
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133193
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H5Cl5O
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: -2682.43388470 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1231 -0.6809 -1.2715 2.5667

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.4827 -112.1674 -115.8004 1.6248 -5.6254 -3.4483

JOB |

Energies

Energy Value Units
SCF Done: -2682.43393224 Eh
Zero-point correction 0.109991 Eh
Thermal correction to Energy 0.124419 Eh
Thermal correction to Enthalpy 0.125363 Eh
Thermal correction to Gibbs Free Energy 0.066430 Eh
Sum of electronic and zero-point Energies -2682.323942 Eh
Sum of electronic and thermal Energies -2682.309513 Eh
Sum of electronic and thermal Enthalpies -2682.308569 Eh
Sum of electronic and thermal Free Energies -2682.367502 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1157 -0.5446 1.3476 2.5669

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.2368 -111.3570 -115.7610 -1.6412 -5.5658 2.8241

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