GENERAL INFO

Title: 000096641
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64131
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 6 Cl 2 O 2
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: -1378.26942602 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2988 0.0004 -1.8346 2.9411

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.7285 -83.2316 -90.1332 -0.0015 5.2708 0.0031

JOB |

Energies

Energy Value Units
SCF Done: -1378.26942620 Eh
Zero-point correction 0.118967 Eh
Thermal correction to Energy 0.130038 Eh
Thermal correction to Enthalpy 0.130982 Eh
Thermal correction to Gibbs Free Energy 0.080261 Eh
Sum of electronic and zero-point Energies -1378.150459 Eh
Sum of electronic and thermal Energies -1378.139388 Eh
Sum of electronic and thermal Enthalpies -1378.138444 Eh
Sum of electronic and thermal Free Energies -1378.189165 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3024 0.0012 -1.8300 2.9411

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.0003 -83.2316 -90.0039 0.0048 -6.0069 -0.0002

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