GENERAL INFO

Title: 000069790
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49653
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 7 Cl 3 F 4 O 1 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: -2338.00729635 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7656 1.4914 -0.6787 1.8086

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.3736 -113.8745 -109.4962 -5.8415 -8.1329 2.4669

JOB |

Energies

Energy Value Units
SCF Done: -2338.00728449 Eh
Zero-point correction 0.125698 Eh
Thermal correction to Energy 0.143104 Eh
Thermal correction to Enthalpy 0.144048 Eh
Thermal correction to Gibbs Free Energy 0.074581 Eh
Sum of electronic and zero-point Energies -2337.881587 Eh
Sum of electronic and thermal Energies -2337.864181 Eh
Sum of electronic and thermal Enthalpies -2337.863237 Eh
Sum of electronic and thermal Free Energies -2337.932704 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7439 -1.5527 0.5539 1.8086

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.0832 -113.8654 -109.0986 3.2616 8.9297 2.3045

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