GENERAL INFO

Title: 000238403
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145548
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: -1627.21768444 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7945 3.3729 -1.1301 3.9842

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.2964 -88.5089 -88.7969 -2.2895 -3.3139 0.9660

JOB |

Energies

Energy Value Units
SCF Done: -1627.21766862 Eh
Zero-point correction 0.136928 Eh
Thermal correction to Energy 0.151660 Eh
Thermal correction to Enthalpy 0.152604 Eh
Thermal correction to Gibbs Free Energy 0.095549 Eh
Sum of electronic and zero-point Energies -1627.080740 Eh
Sum of electronic and thermal Energies -1627.066009 Eh
Sum of electronic and thermal Enthalpies -1627.065064 Eh
Sum of electronic and thermal Free Energies -1627.122120 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5055 3.2514 -1.7445 3.9852

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.3540 -86.5528 -89.5747 -2.2424 -2.6340 1.6962

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