GENERAL INFO

Title: 000069542
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41618
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 4 Cl 3 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: -1986.01856532 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0289 -0.7654 0.0390 5.0870

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.4105 -101.4078 -103.1082 -0.3687 -0.0584 -0.1419

JOB |

Energies

Energy Value Units
SCF Done: -1986.01856562 Eh
Zero-point correction 0.100820 Eh
Thermal correction to Energy 0.113943 Eh
Thermal correction to Enthalpy 0.114887 Eh
Thermal correction to Gibbs Free Energy 0.060192 Eh
Sum of electronic and zero-point Energies -1985.917746 Eh
Sum of electronic and thermal Energies -1985.904623 Eh
Sum of electronic and thermal Enthalpies -1985.903679 Eh
Sum of electronic and thermal Free Energies -1985.958374 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0890 4.9688 0.0023 5.0867

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.8306 -90.7659 -103.1190 6.2150 0.0012 0.0830

Report data Creative Commons License
This HTML file Creative Commons License