GENERAL INFO

Title: 000068088
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40679
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 4 Cl 4 O 2
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: -2258.92577616 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4444 -1.4878 1.8273 2.3979

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.4247 -105.3117 -102.3719 6.0447 5.8683 -0.2805

JOB |

Energies

Energy Value Units
SCF Done: -2258.92576665 Eh
Zero-point correction 0.094845 Eh
Thermal correction to Energy 0.108551 Eh
Thermal correction to Enthalpy 0.109495 Eh
Thermal correction to Gibbs Free Energy 0.053076 Eh
Sum of electronic and zero-point Energies -2258.830922 Eh
Sum of electronic and thermal Energies -2258.817216 Eh
Sum of electronic and thermal Enthalpies -2258.816271 Eh
Sum of electronic and thermal Free Energies -2258.872691 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4701 0.4983 1.8276 2.3979

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.0216 -93.6193 -102.5004 -6.2933 0.1086 5.9025

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