GENERAL INFO

Title: 000139463
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70357
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: H 1 I 3 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: -324.261417220 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0011 0.0004 -0.9396 0.9396

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.7292 -76.7293 -75.5577 0.0006 0.0005 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -324.261415505 Eh
Zero-point correction 0.010600 Eh
Thermal correction to Energy 0.017271 Eh
Thermal correction to Enthalpy 0.018216 Eh
Thermal correction to Gibbs Free Energy -0.026484 Eh
Sum of electronic and zero-point Energies -324.250815 Eh
Sum of electronic and thermal Energies -324.244144 Eh
Sum of electronic and thermal Enthalpies -324.243200 Eh
Sum of electronic and thermal Free Energies -324.287900 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 0.0012 0.9396 0.9396

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.7295 -76.7292 -75.3324 0.0005 0.0000 -0.0004

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