GENERAL INFO

Title: 000214771
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127786
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H13Cl3O3
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: -2221.96460812 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2447 3.4421 -0.5355 3.4921

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.6942 -152.5053 -139.2655 -4.2090 1.7655 -10.5220

JOB |

Energies

Energy Value Units
SCF Done: -2221.96457715 Eh
Zero-point correction 0.250336 Eh
Thermal correction to Energy 0.271051 Eh
Thermal correction to Enthalpy 0.271995 Eh
Thermal correction to Gibbs Free Energy 0.198610 Eh
Sum of electronic and zero-point Energies -2221.714241 Eh
Sum of electronic and thermal Energies -2221.693526 Eh
Sum of electronic and thermal Enthalpies -2221.692582 Eh
Sum of electronic and thermal Free Energies -2221.765967 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2695 -3.4787 0.1491 3.4923

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.7430 -146.7249 -141.7646 4.1123 -1.2664 -11.4154

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