GENERAL INFO

Title: 000156600
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95485
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 8 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: -2414.52607268 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0425 0.8105 1.2476 1.8166

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.9477 -128.4044 -132.8871 -8.5895 11.7792 -2.8120

JOB |

Energies

Energy Value Units
SCF Done: -2414.52606523 Eh
Zero-point correction 0.170324 Eh
Thermal correction to Energy 0.187741 Eh
Thermal correction to Enthalpy 0.188686 Eh
Thermal correction to Gibbs Free Energy 0.122367 Eh
Sum of electronic and zero-point Energies -2414.355741 Eh
Sum of electronic and thermal Energies -2414.338324 Eh
Sum of electronic and thermal Enthalpies -2414.337380 Eh
Sum of electronic and thermal Free Energies -2414.403698 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0670 -0.8038 1.2312 1.8167

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.3051 -127.8185 -132.7912 -7.5782 -11.9658 3.3236

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