GENERAL INFO

Title: 000244217
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149422
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H9Cl5O
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: -2951.22071551 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9082 -2.7346 -0.5173 2.9275

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.5678 -163.9924 -154.4386 3.4169 0.5075 7.2573

JOB |

Energies

Energy Value Units
SCF Done: -2951.22073879 Eh
Zero-point correction 0.194737 Eh
Thermal correction to Energy 0.214818 Eh
Thermal correction to Enthalpy 0.215762 Eh
Thermal correction to Gibbs Free Energy 0.142775 Eh
Sum of electronic and zero-point Energies -2951.026002 Eh
Sum of electronic and thermal Energies -2951.005921 Eh
Sum of electronic and thermal Enthalpies -2951.004977 Eh
Sum of electronic and thermal Free Energies -2951.077964 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9746 -2.7601 -0.0069 2.9271

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.1535 -160.3941 -158.0388 -3.0029 -0.2517 -8.9663

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