GENERAL INFO

Title: 000112756
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87918
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 4 Cl 2 O 3
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: -1452.23673018 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4625 4.4386 -0.0012 4.6734

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.1563 -88.1809 -87.6706 -6.8263 0.0022 0.0008

JOB |

Energies

Energy Value Units
SCF Done: -1452.23673038 Eh
Zero-point correction 0.101829 Eh
Thermal correction to Energy 0.113886 Eh
Thermal correction to Enthalpy 0.114830 Eh
Thermal correction to Gibbs Free Energy 0.061424 Eh
Sum of electronic and zero-point Energies -1452.134901 Eh
Sum of electronic and thermal Energies -1452.122844 Eh
Sum of electronic and thermal Enthalpies -1452.121900 Eh
Sum of electronic and thermal Free Energies -1452.175306 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4469 4.4437 0.0012 4.6734

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.2343 -88.3735 -87.6706 6.6774 0.0023 -0.0004

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