GENERAL INFO

Title: 000269699
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163433
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H6Cl4O3
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: -2259.15299000 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1654 -2.1887 0.4815 2.5260

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.8555 -106.5941 -96.5197 7.2808 6.3581 -2.6952

JOB |

Energies

Energy Value Units
SCF Done: -2259.15296944 Eh
Zero-point correction 0.108730 Eh
Thermal correction to Energy 0.123054 Eh
Thermal correction to Enthalpy 0.123998 Eh
Thermal correction to Gibbs Free Energy 0.066638 Eh
Sum of electronic and zero-point Energies -2259.044240 Eh
Sum of electronic and thermal Energies -2259.029916 Eh
Sum of electronic and thermal Enthalpies -2259.028971 Eh
Sum of electronic and thermal Free Energies -2259.086331 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7147 1.7031 0.7347 2.5260

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.1168 -100.9757 -105.0445 0.8693 -6.3075 -7.6705

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