GENERAL INFO

Title: 000068041
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40712
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 6 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: -317.259893606 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0064 -2.4906 -0.0342 2.4908

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.0381 -28.7485 -27.8166 0.0701 -5.1362 -0.0187

JOB |

Energies

Energy Value Units
SCF Done: -317.259896195 Eh
Zero-point correction 0.087627 Eh
Thermal correction to Energy 0.093331 Eh
Thermal correction to Enthalpy 0.094275 Eh
Thermal correction to Gibbs Free Energy 0.058129 Eh
Sum of electronic and zero-point Energies -317.172269 Eh
Sum of electronic and thermal Energies -317.166565 Eh
Sum of electronic and thermal Enthalpies -317.165621 Eh
Sum of electronic and thermal Free Energies -317.201768 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0047 2.4909 0.0066 2.4909

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.4672 -28.8700 -27.3870 -0.0176 4.8064 -0.0035

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