GENERAL INFO

Title: 000190041
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116692
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: -1456.53225700 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5925 1.4921 -0.0001 1.6055

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.9473 -102.0526 -96.5088 16.1192 0.0001 -0.0026

JOB |

Energies

Energy Value Units
SCF Done: -1456.53224764 Eh
Zero-point correction 0.161855 Eh
Thermal correction to Energy 0.174160 Eh
Thermal correction to Enthalpy 0.175104 Eh
Thermal correction to Gibbs Free Energy 0.122321 Eh
Sum of electronic and zero-point Energies -1456.370392 Eh
Sum of electronic and thermal Energies -1456.358088 Eh
Sum of electronic and thermal Enthalpies -1456.357144 Eh
Sum of electronic and thermal Free Energies -1456.409927 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7830 1.4017 0.0001 1.6055

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.9046 -97.8891 -96.5098 -16.6830 0.0005 0.0026

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