GENERAL INFO

Title: 000067723
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41027
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 H 1 Cl 3 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: -2145.08306814 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3046 -0.0119 1.6608 1.6885

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.8846 -89.6754 -84.0690 -0.5690 3.4419 -0.5510

JOB |

Energies

Energy Value Units
SCF Done: -2145.08310490 Eh
Zero-point correction 0.037330 Eh
Thermal correction to Energy 0.049542 Eh
Thermal correction to Enthalpy 0.050487 Eh
Thermal correction to Gibbs Free Energy -0.003844 Eh
Sum of electronic and zero-point Energies -2145.045775 Eh
Sum of electronic and thermal Energies -2145.033563 Eh
Sum of electronic and thermal Enthalpies -2145.032618 Eh
Sum of electronic and thermal Free Energies -2145.086949 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2223 -0.3579 1.6351 1.6885

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.7715 -89.7539 -84.4581 0.4475 -4.5744 -0.4015

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