GENERAL INFO

Title: 000040774
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27815
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 4 Cl 4 O 1
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: -2183.78541009 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0019 -0.6571 1.8398 1.9536

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.3032 -87.8213 -97.0929 0.0273 -0.0092 -5.2264

JOB |

Energies

Energy Value Units
SCF Done: -2183.78541011 Eh
Zero-point correction 0.090967 Eh
Thermal correction to Energy 0.103547 Eh
Thermal correction to Enthalpy 0.104491 Eh
Thermal correction to Gibbs Free Energy 0.050050 Eh
Sum of electronic and zero-point Energies -2183.694444 Eh
Sum of electronic and thermal Energies -2183.681863 Eh
Sum of electronic and thermal Enthalpies -2183.680919 Eh
Sum of electronic and thermal Free Energies -2183.735360 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0009 0.6621 1.8380 1.9536

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.3033 -87.6383 -97.1799 0.0044 0.0010 5.4049

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