GENERAL INFO

Title: 000012380
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12801
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 17 I 1
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: -326.027175094 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6162 -0.9825 -0.0444 2.7949

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.3303 -73.6701 -73.0423 -3.1333 -0.2134 -0.0347

JOB |

Energies

Energy Value Units
SCF Done: -326.027194441 Eh
Zero-point correction 0.232220 Eh
Thermal correction to Energy 0.244824 Eh
Thermal correction to Enthalpy 0.245768 Eh
Thermal correction to Gibbs Free Energy 0.190200 Eh
Sum of electronic and zero-point Energies -325.794975 Eh
Sum of electronic and thermal Energies -325.782370 Eh
Sum of electronic and thermal Enthalpies -325.781426 Eh
Sum of electronic and thermal Free Energies -325.836995 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6597 0.8584 -0.0013 2.7948

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.2845 -73.2346 -73.0401 -0.0869 -0.0014 -0.0049

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