GENERAL INFO

Title: 000230800
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140507
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H12Cl3NO2
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: -2277.09610117 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7281 4.1089 0.3725 4.1895

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.4299 -138.5633 -161.5204 6.9253 -0.4818 2.4205

JOB |

Energies

Energy Value Units
SCF Done: -2277.09613621 Eh
Zero-point correction 0.252016 Eh
Thermal correction to Energy 0.273803 Eh
Thermal correction to Enthalpy 0.274747 Eh
Thermal correction to Gibbs Free Energy 0.197452 Eh
Sum of electronic and zero-point Energies -2276.844120 Eh
Sum of electronic and thermal Energies -2276.822334 Eh
Sum of electronic and thermal Enthalpies -2276.821389 Eh
Sum of electronic and thermal Free Energies -2276.898684 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0233 4.1898 -0.0007 4.1899

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.6105 -134.8645 -161.7132 1.0294 -0.5848 -0.7510

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