GENERAL INFO

Title: 000226384
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144189
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H13Cl5O4
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: -3255.13568012 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2868 -1.2015 -2.6336 4.3798

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.4520 -204.9833 -191.2222 10.6723 -5.8472 7.5333

JOB |

Energies

Energy Value Units
SCF Done: -3255.13569076 Eh
Zero-point correction 0.261954 Eh
Thermal correction to Energy 0.288424 Eh
Thermal correction to Enthalpy 0.289368 Eh
Thermal correction to Gibbs Free Energy 0.198320 Eh
Sum of electronic and zero-point Energies -3254.873737 Eh
Sum of electronic and thermal Energies -3254.847267 Eh
Sum of electronic and thermal Enthalpies -3254.846323 Eh
Sum of electronic and thermal Free Energies -3254.937370 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2747 3.8538 1.6461 4.3802

Quadrupole moment

XX YY ZZ XY XZ YZ
-210.6644 -179.6244 -187.4167 -4.3872 8.3519 -3.4311

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