GENERAL INFO

Title: 000257457
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161838
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H9Cl3O2
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: -2030.32053475 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1737 1.7950 0.4230 2.1860

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.1132 -116.4562 -126.6271 1.5763 2.0277 -1.3698

JOB |

Energies

Energy Value Units
SCF Done: -2030.32049899 Eh
Zero-point correction 0.184771 Eh
Thermal correction to Energy 0.201420 Eh
Thermal correction to Enthalpy 0.202364 Eh
Thermal correction to Gibbs Free Energy 0.138111 Eh
Sum of electronic and zero-point Energies -2030.135728 Eh
Sum of electronic and thermal Energies -2030.119079 Eh
Sum of electronic and thermal Enthalpies -2030.118135 Eh
Sum of electronic and thermal Free Energies -2030.182388 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5105 -2.1257 0.0226 2.1862

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.0824 -118.5464 -125.6066 3.8716 -0.7267 3.0791

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