GENERAL INFO

Title: 000136728
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69358
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 11 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: -284.380487463 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8397 0.0000 -0.0861 2.8410

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.8150 -63.0832 -63.5982 -0.0001 -0.1020 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -284.380475317 Eh
Zero-point correction 0.163599 Eh
Thermal correction to Energy 0.170978 Eh
Thermal correction to Enthalpy 0.171922 Eh
Thermal correction to Gibbs Free Energy 0.130337 Eh
Sum of electronic and zero-point Energies -284.216877 Eh
Sum of electronic and thermal Energies -284.209497 Eh
Sum of electronic and thermal Enthalpies -284.208553 Eh
Sum of electronic and thermal Free Energies -284.250138 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8409 0.0000 0.0074 2.8409

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.7264 -63.0834 -63.5980 0.0000 0.1059 0.0000

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