GENERAL INFO

Title: 000239377
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154003
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H18Cl3NO2
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: -2394.82560723 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0134 -2.5867 3.5040 5.9225

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.4600 -188.4113 -179.9556 5.0037 -4.9623 2.9911

JOB |

Energies

Energy Value Units
SCF Done: -2394.82558780 Eh
Zero-point correction 0.337869 Eh
Thermal correction to Energy 0.363240 Eh
Thermal correction to Enthalpy 0.364184 Eh
Thermal correction to Gibbs Free Energy 0.277187 Eh
Sum of electronic and zero-point Energies -2394.487719 Eh
Sum of electronic and thermal Energies -2394.462348 Eh
Sum of electronic and thermal Enthalpies -2394.461403 Eh
Sum of electronic and thermal Free Energies -2394.548401 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1615 -4.0597 -1.1292 5.9224

Quadrupole moment

XX YY ZZ XY XZ YZ
-196.8207 -185.9868 -180.6953 -7.5887 -1.4102 3.4410

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