GENERAL INFO

Title: 000244247
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149376
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H16Cl3NO
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: -2166.25681674 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6688 5.9115 -0.3047 6.9642

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.4571 -161.6717 -143.4177 14.0818 5.8298 -3.0954

JOB |

Energies

Energy Value Units
SCF Done: -2166.25682006 Eh
Zero-point correction 0.286152 Eh
Thermal correction to Energy 0.308325 Eh
Thermal correction to Enthalpy 0.309269 Eh
Thermal correction to Gibbs Free Energy 0.230751 Eh
Sum of electronic and zero-point Energies -2165.970668 Eh
Sum of electronic and thermal Energies -2165.948495 Eh
Sum of electronic and thermal Enthalpies -2165.947551 Eh
Sum of electronic and thermal Free Energies -2166.026069 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8089 -6.2844 -1.0541 6.9638

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.6113 -155.0961 -142.9942 20.6992 -3.9181 -0.6877

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