GENERAL INFO

Title: 000148754
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79999
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 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: -2412.31142320 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0050 0.0022 -2.5867 2.7751

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.4190 -135.7036 -123.6432 0.0011 -3.4590 -0.0094

JOB |

Energies

Energy Value Units
SCF Done: -2412.31142756 Eh
Zero-point correction 0.141014 Eh
Thermal correction to Energy 0.156174 Eh
Thermal correction to Enthalpy 0.157118 Eh
Thermal correction to Gibbs Free Energy 0.097083 Eh
Sum of electronic and zero-point Energies -2412.170414 Eh
Sum of electronic and thermal Energies -2412.155254 Eh
Sum of electronic and thermal Enthalpies -2412.154310 Eh
Sum of electronic and thermal Free Energies -2412.214345 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7823 0.0000 2.6630 2.7756

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.6369 -135.7040 -121.8105 0.0009 -5.2919 -0.0015

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