GENERAL INFO

Title: 000000807
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1333
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: I 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 D*H NOp 8

JOB |

Energies

Energy Value Units
SCF Done: -22.8481692540 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.6501 -42.4548 -42.4548 0.0000 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -22.8481692538 Eh
Zero-point correction 0.000420 Eh
Thermal correction to Energy 0.003366 Eh
Thermal correction to Enthalpy 0.004310 Eh
Thermal correction to Gibbs Free Energy -0.025520 Eh
Sum of electronic and zero-point Energies -22.847749 Eh
Sum of electronic and thermal Energies -22.844803 Eh
Sum of electronic and thermal Enthalpies -22.843859 Eh
Sum of electronic and thermal Free Energies -22.873689 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.4548 -42.4548 -35.6501 0.0000 0.0000 0.0000

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