GENERAL INFO

Title: 000232693
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138923
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H8Cl2O3
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: -1492.65863623 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1729 4.0605 -0.6323 4.6485

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.4620 -90.7520 -97.8531 5.7618 0.7798 2.6830

JOB |

Energies

Energy Value Units
SCF Done: -1492.65863166 Eh
Zero-point correction 0.151528 Eh
Thermal correction to Energy 0.165749 Eh
Thermal correction to Enthalpy 0.166693 Eh
Thermal correction to Gibbs Free Energy 0.107909 Eh
Sum of electronic and zero-point Energies -1492.507103 Eh
Sum of electronic and thermal Energies -1492.492883 Eh
Sum of electronic and thermal Enthalpies -1492.491939 Eh
Sum of electronic and thermal Free Energies -1492.550723 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7077 -3.3330 -1.7801 4.6486

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.5799 -90.7649 -98.5683 7.1023 1.6535 0.0022

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