GENERAL INFO

Title: 000138863
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71740
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 11 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: -908.163649269 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8189 -2.1889 0.0136 3.5690

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.3502 -55.0928 -52.1975 4.8884 -0.0369 0.0139

JOB |

Energies

Energy Value Units
SCF Done: -908.163649191 Eh
Zero-point correction 0.140158 Eh
Thermal correction to Energy 0.150391 Eh
Thermal correction to Enthalpy 0.151335 Eh
Thermal correction to Gibbs Free Energy 0.104563 Eh
Sum of electronic and zero-point Energies -908.023491 Eh
Sum of electronic and thermal Energies -908.013258 Eh
Sum of electronic and thermal Enthalpies -908.012314 Eh
Sum of electronic and thermal Free Energies -908.059086 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2320 1.5137 -0.0020 3.5689

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.2571 -52.9415 -52.1978 3.0142 0.0009 0.0020

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