GENERAL INFO

Title: 000036588
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23708
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: -1265.05019963 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2294 0.4861 0.0004 3.2658

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.3766 -76.9992 -74.4478 -0.8662 -0.0011 -0.0008

JOB |

Energies

Energy Value Units
SCF Done: -1265.05023652 Eh
Zero-point correction 0.110830 Eh
Thermal correction to Energy 0.120459 Eh
Thermal correction to Enthalpy 0.121403 Eh
Thermal correction to Gibbs Free Energy 0.075049 Eh
Sum of electronic and zero-point Energies -1264.939406 Eh
Sum of electronic and thermal Energies -1264.929777 Eh
Sum of electronic and thermal Enthalpies -1264.928833 Eh
Sum of electronic and thermal Free Energies -1264.975188 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1484 -0.8689 0.0004 3.2661

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.7745 -74.7874 -74.4486 5.8288 -0.0008 -0.0013

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