GENERAL INFO

Title: 000077877
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53526
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 11 I 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: -459.573100395 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3329 -0.5136 0.0157 2.3888

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.6745 -59.8931 -61.6646 0.4064 0.0198 -0.0230

JOB |

Energies

Energy Value Units
SCF Done: -459.573083421 Eh
Zero-point correction 0.137376 Eh
Thermal correction to Energy 0.148010 Eh
Thermal correction to Enthalpy 0.148954 Eh
Thermal correction to Gibbs Free Energy 0.099737 Eh
Sum of electronic and zero-point Energies -459.435707 Eh
Sum of electronic and thermal Energies -459.425074 Eh
Sum of electronic and thermal Enthalpies -459.424130 Eh
Sum of electronic and thermal Free Energies -459.473347 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3356 -0.4589 -0.1987 2.3885

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.0858 -60.1700 -61.3855 0.9737 0.4213 0.6457

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