GENERAL INFO

Title: 000039178
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26440
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 Br 1 Cl 2 F 3
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: -1308.68555266 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1945 -0.3134 0.0020 1.2349

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.1531 -65.3983 -67.2650 1.0607 0.0037 -0.0017

JOB |

Energies

Energy Value Units
SCF Done: -1308.68550873 Eh
Zero-point correction 0.020645 Eh
Thermal correction to Energy 0.029342 Eh
Thermal correction to Enthalpy 0.030286 Eh
Thermal correction to Gibbs Free Energy -0.014834 Eh
Sum of electronic and zero-point Energies -1308.664864 Eh
Sum of electronic and thermal Energies -1308.656167 Eh
Sum of electronic and thermal Enthalpies -1308.655223 Eh
Sum of electronic and thermal Free Energies -1308.700343 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0635 0.6270 -0.0006 1.2346

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.9665 -68.0922 -67.2655 -1.9485 0.0008 0.0023

Report data Creative Commons License
This HTML file Creative Commons License