GENERAL INFO

Title: 000095871
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60600
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 6 Cl 4 O 3
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: -2563.62396251 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0007 -2.3733 -1.2441 2.6796

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.3112 -129.9227 -147.3860 -0.0062 -0.0235 8.0175

JOB |

Energies

Energy Value Units
SCF Done: -2563.62395447 Eh
Zero-point correction 0.155646 Eh
Thermal correction to Energy 0.174137 Eh
Thermal correction to Enthalpy 0.175082 Eh
Thermal correction to Gibbs Free Energy 0.104818 Eh
Sum of electronic and zero-point Energies -2563.468308 Eh
Sum of electronic and thermal Energies -2563.449817 Eh
Sum of electronic and thermal Enthalpies -2563.448873 Eh
Sum of electronic and thermal Free Energies -2563.519136 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -2.5582 -0.7974 2.6796

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.3113 -126.5161 -149.4366 -0.0174 -0.0274 4.9397

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