GENERAL INFO

Title: 000270954
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169478
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H9Cl3N2O2
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: -2139.72190265 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2129 -0.8581 4.8622 5.0841

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.9778 -140.3839 -126.1755 1.2318 -9.5035 -4.3797

JOB |

Energies

Energy Value Units
SCF Done: -2139.72182969 Eh
Zero-point correction 0.195901 Eh
Thermal correction to Energy 0.214130 Eh
Thermal correction to Enthalpy 0.215074 Eh
Thermal correction to Gibbs Free Energy 0.146379 Eh
Sum of electronic and zero-point Energies -2139.525928 Eh
Sum of electronic and thermal Energies -2139.507700 Eh
Sum of electronic and thermal Enthalpies -2139.506756 Eh
Sum of electronic and thermal Free Energies -2139.575450 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1937 4.9411 -0.0835 5.0840

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.5733 -124.5048 -141.5421 -11.1144 1.5921 1.6543

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