GENERAL INFO

Title: 000282228
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191421
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H14Cl2O2
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: -1573.32980969 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9358 0.4270 0.1945 3.9637

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.5907 -124.5175 -110.6294 0.5876 -1.3575 2.8160

JOB |

Energies

Energy Value Units
SCF Done: -1573.32971228 Eh
Zero-point correction 0.242064 Eh
Thermal correction to Energy 0.257316 Eh
Thermal correction to Enthalpy 0.258260 Eh
Thermal correction to Gibbs Free Energy 0.199358 Eh
Sum of electronic and zero-point Energies -1573.087649 Eh
Sum of electronic and thermal Energies -1573.072396 Eh
Sum of electronic and thermal Enthalpies -1573.071452 Eh
Sum of electronic and thermal Free Energies -1573.130354 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9186 -0.5249 -0.2841 3.9638

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.2640 -124.6364 -110.4358 -1.3780 1.2860 2.1535

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