GENERAL INFO

Title: 000164855
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104108
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 1 Cl 1 F 8
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: -1410.85187745 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2547 0.1371 1.0208 1.0610

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.0436 -83.5429 -75.6479 0.4226 -1.8093 -0.5817

JOB |

Energies

Energy Value Units
SCF Done: -1410.85185636 Eh
Zero-point correction 0.055411 Eh
Thermal correction to Energy 0.068039 Eh
Thermal correction to Enthalpy 0.068983 Eh
Thermal correction to Gibbs Free Energy 0.015542 Eh
Sum of electronic and zero-point Energies -1410.796445 Eh
Sum of electronic and thermal Energies -1410.783818 Eh
Sum of electronic and thermal Enthalpies -1410.782873 Eh
Sum of electronic and thermal Free Energies -1410.836315 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1237 0.0886 -1.0500 1.0610

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.2294 -83.6919 -76.1596 -0.2882 -3.0162 0.1168

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