GENERAL INFO

Title: 000068963
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42932
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 4 Cl 3 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: -2085.22185198 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0105 0.0417 -0.0102 0.0442

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.4036 -87.9967 -89.1150 1.6393 0.4638 0.3025

JOB |

Energies

Energy Value Units
SCF Done: -2085.22179069 Eh
Zero-point correction 0.074354 Eh
Thermal correction to Energy 0.086797 Eh
Thermal correction to Enthalpy 0.087741 Eh
Thermal correction to Gibbs Free Energy 0.031950 Eh
Sum of electronic and zero-point Energies -2085.147437 Eh
Sum of electronic and thermal Energies -2085.134994 Eh
Sum of electronic and thermal Enthalpies -2085.134049 Eh
Sum of electronic and thermal Free Energies -2085.189841 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0100 0.0193 0.0384 0.0442

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.3346 -89.1903 -87.9731 -0.0577 1.9113 -0.0265

Report data Creative Commons License
This HTML file Creative Commons License