GENERAL INFO

Title: 000078981
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51749
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 Cl 2 F 3 I 1
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: -1306.72451778 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8917 1.1947 -1.2213 1.9272

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.1442 -69.8738 -73.4273 -2.7632 0.1624 -0.2018

JOB |

Energies

Energy Value Units
SCF Done: -1306.72452870 Eh
Zero-point correction 0.020125 Eh
Thermal correction to Energy 0.028996 Eh
Thermal correction to Enthalpy 0.029940 Eh
Thermal correction to Gibbs Free Energy -0.016221 Eh
Sum of electronic and zero-point Energies -1306.704404 Eh
Sum of electronic and thermal Energies -1306.695533 Eh
Sum of electronic and thermal Enthalpies -1306.694589 Eh
Sum of electronic and thermal Free Energies -1306.740750 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3168 -0.4555 -1.3312 1.9270

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.0720 -73.2648 -74.1508 -1.5418 0.8637 -0.0305

Report data Creative Commons License
This HTML file Creative Commons License