GENERAL INFO

Title: 000138118
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108399
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 8 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: -408.229896536 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0054 -1.7338 -0.1769 1.7428

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.9110 -34.4984 -35.4196 -0.0348 0.3046 0.3508

JOB |

Energies

Energy Value Units
SCF Done: -408.229873791 Eh
Zero-point correction 0.097987 Eh
Thermal correction to Energy 0.105011 Eh
Thermal correction to Enthalpy 0.105955 Eh
Thermal correction to Gibbs Free Energy 0.067600 Eh
Sum of electronic and zero-point Energies -408.131887 Eh
Sum of electronic and thermal Energies -408.124863 Eh
Sum of electronic and thermal Enthalpies -408.123919 Eh
Sum of electronic and thermal Free Energies -408.162274 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0046 -1.7430 -0.0012 1.7430

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.8852 -34.5622 -35.5055 -0.0061 0.0014 -0.0019

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