GENERAL INFO

Title: 000281978
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191594
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H12I2
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: -334.472293711 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0001 -0.0001 0.0002

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.8729 -88.4828 -88.4807 -0.0003 0.0002 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -334.472428443 Eh
Zero-point correction 0.181899 Eh
Thermal correction to Energy 0.192284 Eh
Thermal correction to Enthalpy 0.193229 Eh
Thermal correction to Gibbs Free Energy 0.143144 Eh
Sum of electronic and zero-point Energies -334.290529 Eh
Sum of electronic and thermal Energies -334.280144 Eh
Sum of electronic and thermal Enthalpies -334.279200 Eh
Sum of electronic and thermal Free Energies -334.329284 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0007 0.0000 0.0007

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.8707 -88.4800 -88.4829 0.0000 0.0000 0.0014

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