GENERAL INFO

Title: 000078218
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53267
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 2 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: -1451.02769524 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -6.4420 0.0004 6.4420

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.6194 -87.1658 -85.2741 -0.0009 0.0003 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -1451.02769525 Eh
Zero-point correction 0.080179 Eh
Thermal correction to Energy 0.090730 Eh
Thermal correction to Enthalpy 0.091674 Eh
Thermal correction to Gibbs Free Energy 0.042854 Eh
Sum of electronic and zero-point Energies -1450.947517 Eh
Sum of electronic and thermal Energies -1450.936965 Eh
Sum of electronic and thermal Enthalpies -1450.936021 Eh
Sum of electronic and thermal Free Energies -1450.984841 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0003 -6.4420 -0.0004 6.4420

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.6194 -89.4641 -85.2741 0.0005 0.0003 -0.0006

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