GENERAL INFO

Title: 000067908
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40849
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 1 Cl 3 F 4
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: -1893.68904119 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0111 -0.6549 1.7482 2.1231

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.8934 -78.7653 -73.4119 0.4502 -3.1844 -0.2357

JOB |

Energies

Energy Value Units
SCF Done: -1893.68904973 Eh
Zero-point correction 0.041049 Eh
Thermal correction to Energy 0.051790 Eh
Thermal correction to Enthalpy 0.052734 Eh
Thermal correction to Gibbs Free Energy 0.002925 Eh
Sum of electronic and zero-point Energies -1893.648000 Eh
Sum of electronic and thermal Energies -1893.637260 Eh
Sum of electronic and thermal Enthalpies -1893.636316 Eh
Sum of electronic and thermal Free Energies -1893.686125 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9540 0.7794 1.7294 2.1233

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.4498 -78.9116 -73.7528 1.1044 4.0187 0.3090

Report data Creative Commons License
This HTML file Creative Commons License