GENERAL INFO

Title: 000009566
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5965
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 5 Cl 4 F 1 O 1
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: -2169.98099467 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7948 0.0990 -4.2414 4.6066

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.3353 -87.4023 -83.8416 0.2041 9.0021 -1.9882

JOB |

Energies

Energy Value Units
SCF Done: -2169.98101498 Eh
Zero-point correction 0.088474 Eh
Thermal correction to Energy 0.100498 Eh
Thermal correction to Enthalpy 0.101443 Eh
Thermal correction to Gibbs Free Energy 0.047573 Eh
Sum of electronic and zero-point Energies -2169.892541 Eh
Sum of electronic and thermal Energies -2169.880517 Eh
Sum of electronic and thermal Enthalpies -2169.879572 Eh
Sum of electronic and thermal Free Energies -2169.933442 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6803 -1.2604 -4.0996 4.6064

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.3121 -87.6243 -82.4950 3.6532 10.5063 0.3361

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