GENERAL INFO

Title: 000140343
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72793
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 12 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: -448.684235999 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8563 -0.0008 0.0003 0.8563

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.6314 -43.0040 -43.0050 0.0004 0.0019 0.0008

JOB |

Energies

Energy Value Units
SCF Done: -448.684237239 Eh
Zero-point correction 0.142484 Eh
Thermal correction to Energy 0.150718 Eh
Thermal correction to Enthalpy 0.151662 Eh
Thermal correction to Gibbs Free Energy 0.111364 Eh
Sum of electronic and zero-point Energies -448.541754 Eh
Sum of electronic and thermal Energies -448.533520 Eh
Sum of electronic and thermal Enthalpies -448.532575 Eh
Sum of electronic and thermal Free Energies -448.572874 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8564 0.0001 -0.0007 0.8564

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.1155 -43.0051 -43.0039 -0.0002 -0.0029 0.0007

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