GENERAL INFO

Title: 000102486
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82004
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 3 Cl 4 F 3 Si 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: -2582.61050457 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1233 -2.1271 1.6014 2.6654

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.5519 -103.7277 -106.2941 1.0938 -0.4681 0.7046

JOB |

Energies

Energy Value Units
SCF Done: -2582.61048872 Eh
Zero-point correction 0.070201 Eh
Thermal correction to Energy 0.084128 Eh
Thermal correction to Enthalpy 0.085073 Eh
Thermal correction to Gibbs Free Energy 0.026463 Eh
Sum of electronic and zero-point Energies -2582.540288 Eh
Sum of electronic and thermal Energies -2582.526360 Eh
Sum of electronic and thermal Enthalpies -2582.525416 Eh
Sum of electronic and thermal Free Energies -2582.584026 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2880 -1.2740 -2.3231 2.6652

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.8359 -103.1435 -106.3294 0.3292 -1.9890 1.0469

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