GENERAL INFO

Title: 000088361
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56548
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 6 Cl 1 F 5 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: -1556.15052357 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8735 0.5566 3.1238 3.6848

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.2940 -106.4883 -99.7867 2.2837 9.3928 -3.6052

JOB |

Energies

Energy Value Units
SCF Done: -1556.15055871 Eh
Zero-point correction 0.123585 Eh
Thermal correction to Energy 0.140011 Eh
Thermal correction to Enthalpy 0.140955 Eh
Thermal correction to Gibbs Free Energy 0.079064 Eh
Sum of electronic and zero-point Energies -1556.026974 Eh
Sum of electronic and thermal Energies -1556.010548 Eh
Sum of electronic and thermal Enthalpies -1556.009604 Eh
Sum of electronic and thermal Free Energies -1556.071495 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7236 1.3363 -2.9694 3.6842

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.6505 -107.1017 -97.4705 -4.1701 7.5629 0.8998

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