GENERAL INFO

Title: 000183678
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113183
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 11 Cl 3 O 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: -2144.69585971 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3013 3.0366 4.1158 5.2777

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.6410 -144.4025 -124.7575 -2.4270 -0.9833 10.7518

JOB |

Energies

Energy Value Units
SCF Done: -2144.69587825 Eh
Zero-point correction 0.215500 Eh
Thermal correction to Energy 0.234807 Eh
Thermal correction to Enthalpy 0.235751 Eh
Thermal correction to Gibbs Free Energy 0.166472 Eh
Sum of electronic and zero-point Energies -2144.480378 Eh
Sum of electronic and thermal Energies -2144.461072 Eh
Sum of electronic and thermal Enthalpies -2144.460127 Eh
Sum of electronic and thermal Free Energies -2144.529406 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1149 -2.6466 -4.4283 5.2780

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.5775 -143.5249 -122.6111 4.1594 -0.0195 10.1802

Report data Creative Commons License
This HTML file Creative Commons License