GENERAL INFO

Title: 000141628
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73210
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 15 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: -286.777940766 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8784 -2.7419 -0.3976 2.9065

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.6147 -73.4901 -66.9276 -1.0768 0.2580 -0.0594

JOB |

Energies

Energy Value Units
SCF Done: -286.777957306 Eh
Zero-point correction 0.203786 Eh
Thermal correction to Energy 0.215079 Eh
Thermal correction to Enthalpy 0.216023 Eh
Thermal correction to Gibbs Free Energy 0.164605 Eh
Sum of electronic and zero-point Energies -286.574171 Eh
Sum of electronic and thermal Energies -286.562878 Eh
Sum of electronic and thermal Enthalpies -286.561934 Eh
Sum of electronic and thermal Free Energies -286.613353 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2806 1.7846 0.2459 2.9063

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.2705 -67.2816 -66.9243 0.8173 -0.7147 0.3262

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