GENERAL INFO

Title: 000057917
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35661
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 4 Cl 2 F 4 O 2
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: -1814.09485504 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6013 -3.4454 1.4657 5.9323

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.5228 -111.9206 -113.7446 7.4789 -7.4734 1.2434

JOB |

Energies

Energy Value Units
SCF Done: -1814.09485835 Eh
Zero-point correction 0.113213 Eh
Thermal correction to Energy 0.129613 Eh
Thermal correction to Enthalpy 0.130557 Eh
Thermal correction to Gibbs Free Energy 0.065704 Eh
Sum of electronic and zero-point Energies -1813.981645 Eh
Sum of electronic and thermal Energies -1813.965245 Eh
Sum of electronic and thermal Enthalpies -1813.964301 Eh
Sum of electronic and thermal Free Energies -1814.029155 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1346 -4.0974 -1.1426 5.9320

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.2532 -110.4238 -113.0796 -11.0405 -7.2554 -0.5468

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