GENERAL INFO

Title: 000081590
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52883
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 6 Cl 4 O 2
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: -2298.18660731 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 2.0225 0.0002 2.0225

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.4081 -107.6045 -109.8576 0.0004 -10.0158 -0.0004

JOB |

Energies

Energy Value Units
SCF Done: -2298.18660643 Eh
Zero-point correction 0.124042 Eh
Thermal correction to Energy 0.138730 Eh
Thermal correction to Enthalpy 0.139674 Eh
Thermal correction to Gibbs Free Energy 0.081094 Eh
Sum of electronic and zero-point Energies -2298.062564 Eh
Sum of electronic and thermal Energies -2298.047877 Eh
Sum of electronic and thermal Enthalpies -2298.046932 Eh
Sum of electronic and thermal Free Energies -2298.105513 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0004 -2.0225 0.0001 2.0225

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.2907 -107.5582 -109.9749 -0.0015 10.0534 0.0020

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