GENERAL INFO

Title: 000295331
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189960
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H12Cl3NO2
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: -2162.91666658 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9433 -0.3186 3.0254 3.1850

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.9456 -144.3793 -152.0170 6.0228 18.6512 -2.0350

JOB |

Energies

Energy Value Units
SCF Done: -2162.91665518 Eh
Zero-point correction 0.235046 Eh
Thermal correction to Energy 0.254954 Eh
Thermal correction to Enthalpy 0.255898 Eh
Thermal correction to Gibbs Free Energy 0.182997 Eh
Sum of electronic and zero-point Energies -2162.681609 Eh
Sum of electronic and thermal Energies -2162.661701 Eh
Sum of electronic and thermal Enthalpies -2162.660757 Eh
Sum of electronic and thermal Free Energies -2162.733658 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9891 -2.0475 -1.4121 3.1848

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.0811 -144.2576 -136.5724 6.7032 12.1029 2.2435

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