GENERAL INFO

Title: 000140341
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72795
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 9 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: -496.354951434 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8318 -0.0005 0.0004 0.8318

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.7242 -65.8549 -65.8555 0.0008 0.0017 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -496.354960342 Eh
Zero-point correction 0.119964 Eh
Thermal correction to Energy 0.131298 Eh
Thermal correction to Enthalpy 0.132242 Eh
Thermal correction to Gibbs Free Energy 0.081088 Eh
Sum of electronic and zero-point Energies -496.234997 Eh
Sum of electronic and thermal Energies -496.223662 Eh
Sum of electronic and thermal Enthalpies -496.222718 Eh
Sum of electronic and thermal Free Energies -496.273872 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8317 0.0001 -0.0003 0.8317

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.2581 -65.8546 -65.8554 -0.0013 0.0009 -0.0005

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