GENERAL INFO

Title: 000134714
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72330
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 3 Cl 4 F 1 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: -2548.36427497 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5767 1.1062 0.0000 1.9260

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.5241 -133.1713 -135.4695 6.7481 -0.0001 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -2548.36427944 Eh
Zero-point correction 0.117042 Eh
Thermal correction to Energy 0.133308 Eh
Thermal correction to Enthalpy 0.134253 Eh
Thermal correction to Gibbs Free Energy 0.071720 Eh
Sum of electronic and zero-point Energies -2548.247238 Eh
Sum of electronic and thermal Energies -2548.230971 Eh
Sum of electronic and thermal Enthalpies -2548.230027 Eh
Sum of electronic and thermal Free Energies -2548.292559 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5712 -1.1138 0.0000 1.9260

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.4513 -133.0176 -135.4694 -7.5324 0.0001 0.0001

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