GENERAL INFO

Title: 000284133
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180183
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H15ClSi
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: -1138.87681837 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9005 -1.1387 3.2453 3.5552

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.4571 -82.0823 -98.0020 -1.5211 4.5526 5.8700

JOB |

Energies

Energy Value Units
SCF Done: -1138.87682573 Eh
Zero-point correction 0.221315 Eh
Thermal correction to Energy 0.235936 Eh
Thermal correction to Enthalpy 0.236880 Eh
Thermal correction to Gibbs Free Energy 0.177342 Eh
Sum of electronic and zero-point Energies -1138.655511 Eh
Sum of electronic and thermal Energies -1138.640890 Eh
Sum of electronic and thermal Enthalpies -1138.639946 Eh
Sum of electronic and thermal Free Energies -1138.699484 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2194 2.0614 -2.6276 3.5553

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.5277 -86.5316 -91.3122 2.9997 -3.9397 8.4369

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