GENERAL INFO

Title: 000090557
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62743
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 18 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: -376.108379106 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0007 -2.0083 -0.0677 2.0094

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.0347 -99.6464 -99.5464 -0.0192 -0.0328 -0.0128

JOB |

Energies

Energy Value Units
SCF Done: -376.108392171 Eh
Zero-point correction 0.250981 Eh
Thermal correction to Energy 0.266252 Eh
Thermal correction to Enthalpy 0.267196 Eh
Thermal correction to Gibbs Free Energy 0.202411 Eh
Sum of electronic and zero-point Energies -375.857411 Eh
Sum of electronic and thermal Energies -375.842141 Eh
Sum of electronic and thermal Enthalpies -375.841196 Eh
Sum of electronic and thermal Free Energies -375.905981 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0003 2.0094 -0.0031 2.0094

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.0348 -98.3085 -99.5457 0.0003 -0.0049 -0.0101

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