GENERAL INFO

Title: 000187215
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111842
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: -1456.53530421 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0493 0.0002 0.9044 0.9058

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.5832 -106.3012 -101.0950 -0.0036 -3.8505 0.0017

JOB |

Energies

Energy Value Units
SCF Done: -1456.53530317 Eh
Zero-point correction 0.161873 Eh
Thermal correction to Energy 0.174094 Eh
Thermal correction to Enthalpy 0.175039 Eh
Thermal correction to Gibbs Free Energy 0.122674 Eh
Sum of electronic and zero-point Energies -1456.373430 Eh
Sum of electronic and thermal Energies -1456.361209 Eh
Sum of electronic and thermal Enthalpies -1456.360265 Eh
Sum of electronic and thermal Free Energies -1456.412629 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0580 -0.0002 0.9039 0.9057

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.6691 -106.3011 -101.0130 -0.0017 4.2217 -0.0014

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