GENERAL INFO

Title: 000238983
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145102
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H12Cl3NO3
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: -2238.05705897 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8309 -2.6818 -0.9179 3.3744

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.6709 -148.0014 -144.3096 1.4870 -3.9409 -0.9005

JOB |

Energies

Energy Value Units
SCF Done: -2238.05712167 Eh
Zero-point correction 0.239942 Eh
Thermal correction to Energy 0.260707 Eh
Thermal correction to Enthalpy 0.261652 Eh
Thermal correction to Gibbs Free Energy 0.185394 Eh
Sum of electronic and zero-point Energies -2237.817180 Eh
Sum of electronic and thermal Energies -2237.796414 Eh
Sum of electronic and thermal Enthalpies -2237.795470 Eh
Sum of electronic and thermal Free Energies -2237.871727 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9036 -3.2177 0.4669 3.3746

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.1332 -147.3235 -144.8262 -3.4281 -5.1009 -0.6320

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