GENERAL INFO

Title: 000257463
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161832
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: -2030.31431881 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6408 1.0721 -2.6342 3.2834

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.4091 -124.3426 -129.0424 3.2638 -5.5479 -3.5966

JOB |

Energies

Energy Value Units
SCF Done: -2030.31429911 Eh
Zero-point correction 0.184473 Eh
Thermal correction to Energy 0.201144 Eh
Thermal correction to Enthalpy 0.202088 Eh
Thermal correction to Gibbs Free Energy 0.137984 Eh
Sum of electronic and zero-point Energies -2030.129826 Eh
Sum of electronic and thermal Energies -2030.113155 Eh
Sum of electronic and thermal Enthalpies -2030.112211 Eh
Sum of electronic and thermal Free Energies -2030.176315 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9788 -2.2778 -1.2953 3.2836

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.3348 -130.5071 -123.5669 -5.1909 -4.0623 2.9768

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