GENERAL INFO

Title: 000150250
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100066
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 1 Cl 5 F 2
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: -2614.12217022 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4378 -0.7931 1.4753 1.7312

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.3963 -92.4567 -89.6993 0.1141 -1.9872 0.4175

JOB |

Energies

Energy Value Units
SCF Done: -2614.12215321 Eh
Zero-point correction 0.038261 Eh
Thermal correction to Energy 0.049630 Eh
Thermal correction to Enthalpy 0.050574 Eh
Thermal correction to Gibbs Free Energy -0.001166 Eh
Sum of electronic and zero-point Energies -2614.083892 Eh
Sum of electronic and thermal Energies -2614.072523 Eh
Sum of electronic and thermal Enthalpies -2614.071579 Eh
Sum of electronic and thermal Free Energies -2614.123319 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3673 0.8918 1.4376 1.7311

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.2637 -92.8250 -89.9433 0.3357 2.1574 -0.5750

Report data Creative Commons License
This HTML file Creative Commons License