GENERAL INFO

Title: 000087634
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55765
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 13 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: -1289.86887737 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3359 -0.0068 -3.5162 3.5322

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.8558 -99.7733 -116.2797 -2.7162 -2.9195 -0.5997

JOB |

Energies

Energy Value Units
SCF Done: -1289.86879082 Eh
Zero-point correction 0.222647 Eh
Thermal correction to Energy 0.237608 Eh
Thermal correction to Enthalpy 0.238552 Eh
Thermal correction to Gibbs Free Energy 0.178548 Eh
Sum of electronic and zero-point Energies -1289.646144 Eh
Sum of electronic and thermal Energies -1289.631183 Eh
Sum of electronic and thermal Enthalpies -1289.630239 Eh
Sum of electronic and thermal Free Energies -1289.690243 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0439 -2.2591 2.7149 3.5321

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.4387 -106.4398 -107.9449 2.6360 0.8070 7.3153

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