GENERAL INFO

Title: 000283713
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178086
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H8Cl2O3
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: -1682.96956870 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1737 1.2740 -0.5256 1.8103

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.5020 -117.0500 -120.5879 5.5583 0.2266 -1.6049

JOB |

Energies

Energy Value Units
SCF Done: -1682.96957058 Eh
Zero-point correction 0.182755 Eh
Thermal correction to Energy 0.198823 Eh
Thermal correction to Enthalpy 0.199767 Eh
Thermal correction to Gibbs Free Energy 0.138014 Eh
Sum of electronic and zero-point Energies -1682.786815 Eh
Sum of electronic and thermal Energies -1682.770748 Eh
Sum of electronic and thermal Enthalpies -1682.769803 Eh
Sum of electronic and thermal Free Energies -1682.831556 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1896 1.3080 0.3888 1.8104

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.4513 -116.4879 -120.7877 -5.7768 0.0788 1.1366

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