GENERAL INFO

Title: 000067813
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40941
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 1 Cl 3 F 8 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: -2620.20998301 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6172 0.7530 1.2079 2.1544

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.2966 -121.8427 -119.8060 -1.4155 -2.7035 2.3032

JOB |

Energies

Energy Value Units
SCF Done: -2620.20995739 Eh
Zero-point correction 0.059309 Eh
Thermal correction to Energy 0.077591 Eh
Thermal correction to Enthalpy 0.078535 Eh
Thermal correction to Gibbs Free Energy 0.009986 Eh
Sum of electronic and zero-point Energies -2620.150648 Eh
Sum of electronic and thermal Energies -2620.132367 Eh
Sum of electronic and thermal Enthalpies -2620.131422 Eh
Sum of electronic and thermal Free Energies -2620.199972 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6038 1.0410 -0.9928 2.1544

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.2857 -120.6678 -120.9900 2.7622 -2.8801 -2.5064

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