GENERAL INFO

Title: 000066155
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39612
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 Cl 3 F 5
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: -1992.84335626 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0513 0.2091 -0.7848 0.8138

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.4009 -79.7852 -82.1136 -1.2314 -2.0780 1.2229

JOB |

Energies

Energy Value Units
SCF Done: -1992.84337510 Eh
Zero-point correction 0.032027 Eh
Thermal correction to Energy 0.043492 Eh
Thermal correction to Enthalpy 0.044436 Eh
Thermal correction to Gibbs Free Energy -0.007037 Eh
Sum of electronic and zero-point Energies -1992.811348 Eh
Sum of electronic and thermal Energies -1992.799883 Eh
Sum of electronic and thermal Enthalpies -1992.798939 Eh
Sum of electronic and thermal Free Energies -1992.850412 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1782 -0.1821 0.7728 0.8138

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.5818 -80.5334 -83.3791 2.3286 2.2584 0.1621

Report data Creative Commons License
This HTML file Creative Commons License