GENERAL INFO

Title: 000150185
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100106
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 3 Cl 3 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: -1695.40170765 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4804 -1.5407 0.2407 1.6317

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.1631 -67.6793 -64.5108 -0.3928 -0.2029 0.2755

JOB |

Energies

Energy Value Units
SCF Done: -1695.40164572 Eh
Zero-point correction 0.058716 Eh
Thermal correction to Energy 0.067602 Eh
Thermal correction to Enthalpy 0.068546 Eh
Thermal correction to Gibbs Free Energy 0.022580 Eh
Sum of electronic and zero-point Energies -1695.342929 Eh
Sum of electronic and thermal Energies -1695.334043 Eh
Sum of electronic and thermal Enthalpies -1695.333099 Eh
Sum of electronic and thermal Free Energies -1695.379066 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4737 -1.5553 0.1405 1.6319

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.2577 -67.7019 -64.6894 0.0132 -1.4008 0.2253

Report data Creative Commons License
This HTML file Creative Commons License