GENERAL INFO

Title: 000067914
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40842
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 4 Cl 2 F 4 Si 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: -1724.94518886 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7303 2.4584 -0.1316 2.5680

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.0092 -80.6954 -78.1689 4.6977 -6.4432 -3.5812

JOB |

Energies

Energy Value Units
SCF Done: -1724.94520879 Eh
Zero-point correction 0.072875 Eh
Thermal correction to Energy 0.085601 Eh
Thermal correction to Enthalpy 0.086545 Eh
Thermal correction to Gibbs Free Energy 0.032179 Eh
Sum of electronic and zero-point Energies -1724.872334 Eh
Sum of electronic and thermal Energies -1724.859608 Eh
Sum of electronic and thermal Enthalpies -1724.858664 Eh
Sum of electronic and thermal Free Energies -1724.913030 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5653 1.8754 1.6606 2.5679

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.1151 -83.7816 -74.7523 1.2539 -6.9337 -0.1460

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