GENERAL INFO

Title: 000068104
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40668
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 4 Cl 3 F 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: -1748.44531563 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9111 1.5493 0.2385 4.2135

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.3862 -80.9249 -85.9108 0.3474 0.1831 0.5924

JOB |

Energies

Energy Value Units
SCF Done: -1748.44533482 Eh
Zero-point correction 0.089314 Eh
Thermal correction to Energy 0.099613 Eh
Thermal correction to Enthalpy 0.100557 Eh
Thermal correction to Gibbs Free Energy 0.052266 Eh
Sum of electronic and zero-point Energies -1748.356021 Eh
Sum of electronic and thermal Energies -1748.345722 Eh
Sum of electronic and thermal Enthalpies -1748.344778 Eh
Sum of electronic and thermal Free Energies -1748.393068 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7882 1.8450 -0.0174 4.2136

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.6374 -80.8490 -85.9766 1.0082 0.0440 0.0051

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