GENERAL INFO

Title: 000043236
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29389
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 6 Cl 2 O 1
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: -1265.05631378 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1206 1.3923 -0.4434 1.8414

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.4380 -76.6072 -70.6358 -5.5361 1.3409 0.3728

JOB |

Energies

Energy Value Units
SCF Done: -1265.05634972 Eh
Zero-point correction 0.110997 Eh
Thermal correction to Energy 0.120684 Eh
Thermal correction to Enthalpy 0.121628 Eh
Thermal correction to Gibbs Free Energy 0.074695 Eh
Sum of electronic and zero-point Energies -1264.945353 Eh
Sum of electronic and thermal Energies -1264.935666 Eh
Sum of electronic and thermal Enthalpies -1264.934722 Eh
Sum of electronic and thermal Free Energies -1264.981654 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0058 -1.6778 -0.7582 1.8412

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.0319 -70.0347 -70.8142 -1.4652 -2.7435 0.6750

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