GENERAL INFO

Title: 000145382
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79379
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 10 Cl 1 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: -2432.72005586 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6574 0.8473 3.2121 3.3864

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.7124 -161.7705 -163.6269 1.6328 -16.8004 0.5289

JOB |

Energies

Energy Value Units
SCF Done: -2432.72005625 Eh
Zero-point correction 0.199129 Eh
Thermal correction to Energy 0.227957 Eh
Thermal correction to Enthalpy 0.228901 Eh
Thermal correction to Gibbs Free Energy 0.137223 Eh
Sum of electronic and zero-point Energies -2432.520928 Eh
Sum of electronic and thermal Energies -2432.492100 Eh
Sum of electronic and thermal Enthalpies -2432.491155 Eh
Sum of electronic and thermal Free Energies -2432.582833 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5588 -0.7996 3.2427 3.3863

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.4002 -161.7412 -162.3355 1.9717 15.0875 -0.1660

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