GENERAL INFO

Title: 000051462
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32285
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: -2374.10663047 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6182 0.2262 0.0000 0.6583

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.4961 -125.9118 -126.6061 2.3295 -0.0004 -0.0003

JOB |

Energies

Energy Value Units
SCF Done: -2374.10663184 Eh
Zero-point correction 0.122174 Eh
Thermal correction to Energy 0.136375 Eh
Thermal correction to Enthalpy 0.137319 Eh
Thermal correction to Gibbs Free Energy 0.079523 Eh
Sum of electronic and zero-point Energies -2373.984458 Eh
Sum of electronic and thermal Energies -2373.970257 Eh
Sum of electronic and thermal Enthalpies -2373.969313 Eh
Sum of electronic and thermal Free Energies -2374.027109 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6172 -0.2290 0.0001 0.6583

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.4674 -125.9315 -126.6061 -2.2857 0.0005 -0.0003

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