GENERAL INFO

Title: 000139512
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74360
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: H 3 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: -302.534384054 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1181 -0.0010 0.0010 2.1181

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.0931 -36.9413 -36.9418 0.0018 -0.0018 0.0006

JOB |

Energies

Energy Value Units
SCF Done: -302.534383973 Eh
Zero-point correction 0.024015 Eh
Thermal correction to Energy 0.027827 Eh
Thermal correction to Enthalpy 0.028771 Eh
Thermal correction to Gibbs Free Energy -0.003400 Eh
Sum of electronic and zero-point Energies -302.510369 Eh
Sum of electronic and thermal Energies -302.506557 Eh
Sum of electronic and thermal Enthalpies -302.505613 Eh
Sum of electronic and thermal Free Energies -302.537784 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1181 0.0002 -0.0008 2.1181

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.2999 -36.9414 -36.9417 -0.0005 0.0022 -0.0002

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