GENERAL INFO

Title: 000293428
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190580
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H10ClF5O2
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: -1419.44334854 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0795 -2.3276 -0.9817 2.5274

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.7426 -109.9545 -95.3516 7.2760 -2.9183 -1.6167

JOB |

Energies

Energy Value Units
SCF Done: -1419.44338427 Eh
Zero-point correction 0.174836 Eh
Thermal correction to Energy 0.192485 Eh
Thermal correction to Enthalpy 0.193429 Eh
Thermal correction to Gibbs Free Energy 0.129787 Eh
Sum of electronic and zero-point Energies -1419.268548 Eh
Sum of electronic and thermal Energies -1419.250899 Eh
Sum of electronic and thermal Enthalpies -1419.249955 Eh
Sum of electronic and thermal Free Energies -1419.313598 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1292 -1.9794 1.5662 2.5274

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.1275 -107.5139 -96.8815 -7.7004 0.2809 5.8361

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