GENERAL INFO

Title: 000252701
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158986
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H9Cl3O3
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: -2219.58544842 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0093 -2.4987 0.6399 2.5793

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.2636 -145.5645 -146.8268 13.3810 -8.9266 0.2184

JOB |

Energies

Energy Value Units
SCF Done: -2219.58543292 Eh
Zero-point correction 0.204704 Eh
Thermal correction to Energy 0.224691 Eh
Thermal correction to Enthalpy 0.225635 Eh
Thermal correction to Gibbs Free Energy 0.150638 Eh
Sum of electronic and zero-point Energies -2219.380729 Eh
Sum of electronic and thermal Energies -2219.360742 Eh
Sum of electronic and thermal Enthalpies -2219.359798 Eh
Sum of electronic and thermal Free Energies -2219.434795 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0296 2.3605 1.0395 2.5794

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.3465 -146.1632 -146.1905 -18.7138 -1.9141 0.0790

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