GENERAL INFO

Title: 000295329
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189974
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: -2162.91425546 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6546 -0.9653 -0.1438 1.1751

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.1966 -145.7039 -144.7983 2.5901 -0.0451 -3.3055

JOB |

Energies

Energy Value Units
SCF Done: -2162.91420366 Eh
Zero-point correction 0.234764 Eh
Thermal correction to Energy 0.254054 Eh
Thermal correction to Enthalpy 0.254998 Eh
Thermal correction to Gibbs Free Energy 0.183287 Eh
Sum of electronic and zero-point Energies -2162.679439 Eh
Sum of electronic and thermal Energies -2162.660150 Eh
Sum of electronic and thermal Enthalpies -2162.659206 Eh
Sum of electronic and thermal Free Energies -2162.730917 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5594 0.8965 0.5121 1.1743

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.5705 -147.5825 -142.3433 2.1487 1.9181 -0.0391

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