GENERAL INFO

Title: 000006458
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3628
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 15 Cl 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: -1443.31500405 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0730 -0.0549 3.4479 3.4491

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.5334 -115.1423 -139.1306 0.3100 0.8920 0.2209

JOB |

Energies

Energy Value Units
SCF Done: -1443.31494390 Eh
Zero-point correction 0.270068 Eh
Thermal correction to Energy 0.288325 Eh
Thermal correction to Enthalpy 0.289269 Eh
Thermal correction to Gibbs Free Energy 0.219433 Eh
Sum of electronic and zero-point Energies -1443.044876 Eh
Sum of electronic and thermal Energies -1443.026619 Eh
Sum of electronic and thermal Enthalpies -1443.025675 Eh
Sum of electronic and thermal Free Energies -1443.095511 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0132 0.0035 -3.4492 3.4492

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.3752 -115.2758 -137.6730 -0.0254 -0.1818 -0.2621

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