GENERAL INFO

Title: 000214768
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127792
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H17Cl3O2
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: -2187.28545675 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4349 3.6118 -2.1189 4.4265

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.9692 -155.8821 -138.3244 -5.2177 -4.4343 -10.0342

JOB |

Energies

Energy Value Units
SCF Done: -2187.28549369 Eh
Zero-point correction 0.295584 Eh
Thermal correction to Energy 0.317956 Eh
Thermal correction to Enthalpy 0.318900 Eh
Thermal correction to Gibbs Free Energy 0.241684 Eh
Sum of electronic and zero-point Energies -2186.989910 Eh
Sum of electronic and thermal Energies -2186.967537 Eh
Sum of electronic and thermal Enthalpies -2186.966593 Eh
Sum of electronic and thermal Free Energies -2187.043810 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7464 -3.6780 1.7377 4.4269

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.4234 -148.8085 -140.8631 4.6456 5.9908 -11.7597

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