GENERAL INFO

Title: 000136221
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69804
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 4 Br 2 Cl 1 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: -940.604264041 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5965 -0.5706 -1.0857 1.3638

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.8110 -83.2131 -82.9827 -3.6147 -1.3420 1.0479

JOB |

Energies

Energy Value Units
SCF Done: -940.604308175 Eh
Zero-point correction 0.076832 Eh
Thermal correction to Energy 0.088512 Eh
Thermal correction to Enthalpy 0.089456 Eh
Thermal correction to Gibbs Free Energy 0.035766 Eh
Sum of electronic and zero-point Energies -940.527476 Eh
Sum of electronic and thermal Energies -940.515796 Eh
Sum of electronic and thermal Enthalpies -940.514852 Eh
Sum of electronic and thermal Free Energies -940.568542 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4430 -0.8078 -1.0056 1.3638

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.5218 -83.8389 -84.2411 -4.7426 -2.0451 -0.2218

Report data Creative Commons License
This HTML file Creative Commons License