GENERAL INFO

Title: 000239543
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153875
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H12Cl2O3
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: -1609.21351425 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1800 0.9574 -2.5140 3.4625

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.7603 -112.4787 -110.7981 20.9839 3.9703 2.1988

JOB |

Energies

Energy Value Units
SCF Done: -1609.21350979 Eh
Zero-point correction 0.212131 Eh
Thermal correction to Energy 0.230118 Eh
Thermal correction to Enthalpy 0.231062 Eh
Thermal correction to Gibbs Free Energy 0.158553 Eh
Sum of electronic and zero-point Energies -1609.001379 Eh
Sum of electronic and thermal Energies -1608.983392 Eh
Sum of electronic and thermal Enthalpies -1608.982448 Eh
Sum of electronic and thermal Free Energies -1609.054957 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2768 2.0305 1.6374 3.4624

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.2191 -114.8217 -108.1563 -18.2631 11.5453 -0.3713

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