GENERAL INFO

Title: 000100061
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82287
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 8 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: -1342.36837651 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7558 -0.7970 2.3991 3.7397

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.5212 -82.5558 -86.9985 -10.6465 2.6464 -2.1504

JOB |

Energies

Energy Value Units
SCF Done: -1342.36842219 Eh
Zero-point correction 0.143664 Eh
Thermal correction to Energy 0.155711 Eh
Thermal correction to Enthalpy 0.156655 Eh
Thermal correction to Gibbs Free Energy 0.102830 Eh
Sum of electronic and zero-point Energies -1342.224758 Eh
Sum of electronic and thermal Energies -1342.212711 Eh
Sum of electronic and thermal Enthalpies -1342.211767 Eh
Sum of electronic and thermal Free Energies -1342.265593 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0345 0.8347 -2.0201 3.7398

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.2230 -79.2729 -86.9439 11.1549 -0.1917 -1.7298

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