GENERAL INFO

Title: 000118948
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89346
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 6 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 C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -406.990427380 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 0.0000 0.0000 0.0001

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.7207 -87.0363 -104.7561 -2.0941 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -406.990604942 Eh
Zero-point correction 0.124074 Eh
Thermal correction to Energy 0.134401 Eh
Thermal correction to Enthalpy 0.135345 Eh
Thermal correction to Gibbs Free Energy 0.084488 Eh
Sum of electronic and zero-point Energies -406.866531 Eh
Sum of electronic and thermal Energies -406.856204 Eh
Sum of electronic and thermal Enthalpies -406.855260 Eh
Sum of electronic and thermal Free Energies -406.906117 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 0.0000 0.0000 0.0001

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.9748 -86.7789 -104.7541 -0.5496 0.0000 0.0000

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