GENERAL INFO

Title: 000282286
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191363
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H6Cl2O3
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: -1605.59956313 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1270 -5.6389 0.5721 6.0538

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.6995 -122.5438 -111.8635 -4.1095 -1.8760 1.0565

JOB |

Energies

Energy Value Units
SCF Done: -1605.59955731 Eh
Zero-point correction 0.147128 Eh
Thermal correction to Energy 0.161800 Eh
Thermal correction to Enthalpy 0.162744 Eh
Thermal correction to Gibbs Free Energy 0.103567 Eh
Sum of electronic and zero-point Energies -1605.452430 Eh
Sum of electronic and thermal Energies -1605.437757 Eh
Sum of electronic and thermal Enthalpies -1605.436813 Eh
Sum of electronic and thermal Free Energies -1605.495990 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8276 -5.7124 -0.8233 6.0538

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.8110 -123.0885 -111.9493 9.0887 -1.1051 -1.6895

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