GENERAL INFO

Title: 000043524
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29201
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: -1378.26402488 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8347 1.8265 -1.7727 3.8098

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.7982 -75.5471 -85.9278 2.9347 -6.4345 -0.9618

JOB |

Energies

Energy Value Units
SCF Done: -1378.26403945 Eh
Zero-point correction 0.120150 Eh
Thermal correction to Energy 0.131492 Eh
Thermal correction to Enthalpy 0.132436 Eh
Thermal correction to Gibbs Free Energy 0.080679 Eh
Sum of electronic and zero-point Energies -1378.143889 Eh
Sum of electronic and thermal Energies -1378.132547 Eh
Sum of electronic and thermal Enthalpies -1378.131603 Eh
Sum of electronic and thermal Free Energies -1378.183360 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0993 1.4204 -1.7000 3.8096

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.6281 -74.3434 -85.2632 1.0153 -5.6095 -2.4367

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