GENERAL INFO

Title: 000239655
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153783
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H6Cl2O2
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: -1378.24203512 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0007 -2.6569 0.0021 2.6569

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.9239 -98.2063 -81.2373 0.0057 0.0012 -0.0052

JOB |

Energies

Energy Value Units
SCF Done: -1378.24203512 Eh
Zero-point correction 0.117883 Eh
Thermal correction to Energy 0.128699 Eh
Thermal correction to Enthalpy 0.129643 Eh
Thermal correction to Gibbs Free Energy 0.080218 Eh
Sum of electronic and zero-point Energies -1378.124153 Eh
Sum of electronic and thermal Energies -1378.113336 Eh
Sum of electronic and thermal Enthalpies -1378.112392 Eh
Sum of electronic and thermal Free Energies -1378.161817 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 2.6569 0.0030 2.6569

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.9239 -96.8845 -81.2373 0.0000 -0.0005 0.0009

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