GENERAL INFO

Title: 000087262
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57033
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 2 Cl 2 F 4
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: -1434.32791464 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 0.9879 0.0000 0.9879

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.7536 -64.5265 -60.5813 -0.0003 2.8333 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -1434.32789530 Eh
Zero-point correction 0.051706 Eh
Thermal correction to Energy 0.061196 Eh
Thermal correction to Enthalpy 0.062140 Eh
Thermal correction to Gibbs Free Energy 0.015792 Eh
Sum of electronic and zero-point Energies -1434.276190 Eh
Sum of electronic and thermal Energies -1434.266699 Eh
Sum of electronic and thermal Enthalpies -1434.265755 Eh
Sum of electronic and thermal Free Energies -1434.312103 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.9881 0.0000 0.9881

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.2411 -64.0640 -60.0936 -0.0002 -1.5300 -0.0001

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