GENERAL INFO

Title: 000226381
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144196
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H11Cl5O4
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: -3215.88134809 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6424 2.0125 -2.0880 5.4737

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.9532 -184.6325 -187.6911 -8.9807 -1.5413 -6.2337

JOB |

Energies

Energy Value Units
SCF Done: -3215.88128957 Eh
Zero-point correction 0.235326 Eh
Thermal correction to Energy 0.259953 Eh
Thermal correction to Enthalpy 0.260898 Eh
Thermal correction to Gibbs Free Energy 0.175359 Eh
Sum of electronic and zero-point Energies -3215.645964 Eh
Sum of electronic and thermal Energies -3215.621336 Eh
Sum of electronic and thermal Enthalpies -3215.620392 Eh
Sum of electronic and thermal Free Energies -3215.705930 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2844 -5.1901 1.7162 5.4739

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.5639 -163.3951 -185.2353 -3.2189 5.9140 -0.5417

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