GENERAL INFO

Title: 000241391
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146570
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H19Cl3O5
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: -2680.38267989 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.0282 2.3269 1.7834 11.4112

Quadrupole moment

XX YY ZZ XY XZ YZ
-212.5649 -230.4497 -203.2289 -32.5366 -9.4391 -8.2957

JOB |

Energies

Energy Value Units
SCF Done: -2680.38272426 Eh
Zero-point correction 0.368596 Eh
Thermal correction to Energy 0.398797 Eh
Thermal correction to Enthalpy 0.399741 Eh
Thermal correction to Gibbs Free Energy 0.302998 Eh
Sum of electronic and zero-point Energies -2680.014128 Eh
Sum of electronic and thermal Energies -2679.983928 Eh
Sum of electronic and thermal Enthalpies -2679.982983 Eh
Sum of electronic and thermal Free Energies -2680.079727 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.2823 0.0616 -1.7051 11.4106

Quadrupole moment

XX YY ZZ XY XZ YZ
-225.0868 -216.6230 -204.2943 31.7395 -13.7945 7.1205

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