GENERAL INFO

Title: 000188467
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117792
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 15 Cl 3
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: -1997.78465953 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2751 -2.4684 2.9730 3.8739

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.1215 -136.5678 -123.7810 0.5664 4.6622 -5.5613

JOB |

Energies

Energy Value Units
SCF Done: -1997.78459785 Eh
Zero-point correction 0.260186 Eh
Thermal correction to Energy 0.278707 Eh
Thermal correction to Enthalpy 0.279651 Eh
Thermal correction to Gibbs Free Energy 0.211864 Eh
Sum of electronic and zero-point Energies -1997.524412 Eh
Sum of electronic and thermal Energies -1997.505891 Eh
Sum of electronic and thermal Enthalpies -1997.504946 Eh
Sum of electronic and thermal Free Energies -1997.572734 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2540 2.4892 2.9573 3.8737

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.4959 -136.2691 -122.4945 -0.0388 -3.7860 5.8855

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