GENERAL INFO

Title: 000083484
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55354
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: I 4 P 2
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: -728.087848165 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -0.0001 0.0000 0.0001

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.3489 -108.2916 -111.1023 0.0001 -1.7200 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -728.087846513 Eh
Zero-point correction 0.004251 Eh
Thermal correction to Energy 0.014982 Eh
Thermal correction to Enthalpy 0.015926 Eh
Thermal correction to Gibbs Free Energy -0.042467 Eh
Sum of electronic and zero-point Energies -728.083595 Eh
Sum of electronic and thermal Energies -728.072865 Eh
Sum of electronic and thermal Enthalpies -728.071921 Eh
Sum of electronic and thermal Free Energies -728.130314 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 0.0001 0.0000 0.0001

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.1699 -108.2907 -111.2808 -0.0001 1.7748 0.0000

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