GENERAL INFO

Title: 000041558
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27322
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -2374.10055528 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1274 -0.0313 -0.0003 1.1278

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.3087 -116.1133 -126.6692 12.4595 -0.0001 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -2374.10053598 Eh
Zero-point correction 0.122522 Eh
Thermal correction to Energy 0.136611 Eh
Thermal correction to Enthalpy 0.137556 Eh
Thermal correction to Gibbs Free Energy 0.080105 Eh
Sum of electronic and zero-point Energies -2373.978014 Eh
Sum of electronic and thermal Energies -2373.963925 Eh
Sum of electronic and thermal Enthalpies -2373.962980 Eh
Sum of electronic and thermal Free Energies -2374.020431 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1171 0.1619 -0.0003 1.1287

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.8148 -113.4130 -126.6692 10.5310 0.0001 0.0002

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