GENERAL INFO

Title: 000088522
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56415
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 9 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: -868.866118380 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5862 0.0772 1.7705 3.1351

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.6131 -47.5287 -47.0665 0.0413 2.6329 0.1605

JOB |

Energies

Energy Value Units
SCF Done: -868.866149780 Eh
Zero-point correction 0.110142 Eh
Thermal correction to Energy 0.117926 Eh
Thermal correction to Enthalpy 0.118871 Eh
Thermal correction to Gibbs Free Energy 0.077671 Eh
Sum of electronic and zero-point Energies -868.756008 Eh
Sum of electronic and thermal Energies -868.748223 Eh
Sum of electronic and thermal Enthalpies -868.747279 Eh
Sum of electronic and thermal Free Energies -868.788479 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7358 1.3466 -0.7277 3.1349

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.5876 -46.9241 -47.3709 -1.3382 0.7161 -0.3303

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