GENERAL INFO

Title: 000092346
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60070
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 8 Cl 2 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: -1456.53956499 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9649 0.2837 1.1660 2.3023

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.8974 -105.4803 -102.2919 8.9278 -1.4405 0.4838

JOB |

Energies

Energy Value Units
SCF Done: -1456.53960076 Eh
Zero-point correction 0.162265 Eh
Thermal correction to Energy 0.175236 Eh
Thermal correction to Enthalpy 0.176180 Eh
Thermal correction to Gibbs Free Energy 0.121602 Eh
Sum of electronic and zero-point Energies -1456.377335 Eh
Sum of electronic and thermal Energies -1456.364364 Eh
Sum of electronic and thermal Enthalpies -1456.363420 Eh
Sum of electronic and thermal Free Energies -1456.417998 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0796 0.5119 0.8442 2.3021

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.3407 -102.5098 -103.6230 10.2465 -4.3397 1.3959

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