GENERAL INFO

Title: 000123573
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91242
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 7 Cl 2 F 13 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: -2852.87936485 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4610 2.8856 0.5589 2.9752

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.7233 -164.9913 -171.1055 -10.0241 -0.9444 1.8483

JOB |

Energies

Energy Value Units
SCF Done: -2852.87934544 Eh
Zero-point correction 0.164332 Eh
Thermal correction to Energy 0.192482 Eh
Thermal correction to Enthalpy 0.193426 Eh
Thermal correction to Gibbs Free Energy 0.102424 Eh
Sum of electronic and zero-point Energies -2852.715013 Eh
Sum of electronic and thermal Energies -2852.686864 Eh
Sum of electronic and thermal Enthalpies -2852.685920 Eh
Sum of electronic and thermal Free Energies -2852.776921 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4304 -2.7276 1.1079 2.9753

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.0261 -165.9821 -170.3434 -8.2438 2.4132 -2.6334

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