GENERAL INFO

Title: 000107256
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85265
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 8 Cl 4 O 3
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: -2336.49646486 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2666 2.6691 2.2592 4.7853

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.1789 -120.6714 -110.7678 2.7651 5.0119 -1.2454

JOB |

Energies

Energy Value Units
SCF Done: -2336.49646016 Eh
Zero-point correction 0.144593 Eh
Thermal correction to Energy 0.160221 Eh
Thermal correction to Enthalpy 0.161166 Eh
Thermal correction to Gibbs Free Energy 0.098691 Eh
Sum of electronic and zero-point Energies -2336.351867 Eh
Sum of electronic and thermal Energies -2336.336239 Eh
Sum of electronic and thermal Enthalpies -2336.335294 Eh
Sum of electronic and thermal Free Energies -2336.397769 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9717 3.3191 -1.7473 4.7854

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.9872 -119.7112 -109.4458 -6.6333 6.0414 -2.4075

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