GENERAL INFO

Title: 000238404
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145547
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H8Cl2F4O
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: -1627.22706014 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3132 -0.6052 0.4228 1.5065

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.0269 -94.8401 -87.9998 -1.7940 -4.9246 0.2813

JOB |

Energies

Energy Value Units
SCF Done: -1627.22706844 Eh
Zero-point correction 0.137503 Eh
Thermal correction to Energy 0.152212 Eh
Thermal correction to Enthalpy 0.153156 Eh
Thermal correction to Gibbs Free Energy 0.095657 Eh
Sum of electronic and zero-point Energies -1627.089566 Eh
Sum of electronic and thermal Energies -1627.074857 Eh
Sum of electronic and thermal Enthalpies -1627.073912 Eh
Sum of electronic and thermal Free Energies -1627.131412 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1431 -0.9223 0.3357 1.5067

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.1563 -93.9107 -89.1985 -1.7147 -5.2290 -0.8148

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