GENERAL INFO

Title: 000012527
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12707
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 13 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: -247.525331819 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5811 -0.9383 -0.0665 2.7472

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.3490 -60.3332 -60.2625 -1.6991 -0.2246 -0.0215

JOB |

Energies

Energy Value Units
SCF Done: -247.525344212 Eh
Zero-point correction 0.176376 Eh
Thermal correction to Energy 0.186217 Eh
Thermal correction to Enthalpy 0.187161 Eh
Thermal correction to Gibbs Free Energy 0.138736 Eh
Sum of electronic and zero-point Energies -247.348968 Eh
Sum of electronic and thermal Energies -247.339127 Eh
Sum of electronic and thermal Enthalpies -247.338183 Eh
Sum of electronic and thermal Free Energies -247.386608 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6287 0.7973 0.0022 2.7470

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.5372 -60.0185 -60.2591 -0.8030 -0.0015 0.0081

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