GENERAL INFO

Title: 000083498
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55342
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: I 4 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: -335.123584294 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0005 0.0003 0.0003 0.0007

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.4956 -95.4959 -95.4953 -0.0009 0.0017 -0.0004

JOB |

Energies

Energy Value Units
SCF Done: -335.123568966 Eh
Zero-point correction 0.003444 Eh
Thermal correction to Energy 0.012024 Eh
Thermal correction to Enthalpy 0.012968 Eh
Thermal correction to Gibbs Free Energy -0.037750 Eh
Sum of electronic and zero-point Energies -335.120125 Eh
Sum of electronic and thermal Energies -335.111545 Eh
Sum of electronic and thermal Enthalpies -335.110600 Eh
Sum of electronic and thermal Free Energies -335.161319 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0003 -0.0006 -0.0001 0.0007

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.4937 -95.4967 -95.4963 -0.0006 -0.0004 0.0005

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