GENERAL INFO

Title: 000091986
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58722
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -1303.10833204 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0901 5.1182 -1.2790 5.2764

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.0014 -75.7409 -78.9500 2.9480 -3.8608 1.4326

JOB |

Energies

Energy Value Units
SCF Done: -1303.10834794 Eh
Zero-point correction 0.115635 Eh
Thermal correction to Energy 0.126194 Eh
Thermal correction to Enthalpy 0.127138 Eh
Thermal correction to Gibbs Free Energy 0.078116 Eh
Sum of electronic and zero-point Energies -1302.992713 Eh
Sum of electronic and thermal Energies -1302.982154 Eh
Sum of electronic and thermal Enthalpies -1302.981210 Eh
Sum of electronic and thermal Free Energies -1303.030232 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9743 5.0758 1.0613 5.2763

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.5493 -73.3366 -79.5996 -4.9787 -3.3663 -2.4434

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