GENERAL INFO

Title: 000287373
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184914
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H8Cl3NO2
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: -2160.54855181 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1319 4.3295 0.0499 4.8262

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.6346 -137.7913 -142.2224 -0.6001 0.1713 0.1741

JOB |

Energies

Energy Value Units
SCF Done: -2160.54855977 Eh
Zero-point correction 0.190538 Eh
Thermal correction to Energy 0.209241 Eh
Thermal correction to Enthalpy 0.210185 Eh
Thermal correction to Gibbs Free Energy 0.140951 Eh
Sum of electronic and zero-point Energies -2160.358022 Eh
Sum of electronic and thermal Energies -2160.339319 Eh
Sum of electronic and thermal Enthalpies -2160.338375 Eh
Sum of electronic and thermal Free Energies -2160.407609 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9450 3.8236 0.0704 4.8268

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.1970 -139.5678 -142.2264 -4.2724 0.2948 0.2219

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