GENERAL INFO

Title: 000182639
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113834
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 11 I 1 O 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: -321.479683343 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4343 -1.1239 -0.3626 2.7056

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.6120 -69.6998 -63.8609 -1.7383 0.9648 -1.6002

JOB |

Energies

Energy Value Units
SCF Done: -321.479623764 Eh
Zero-point correction 0.160879 Eh
Thermal correction to Energy 0.169350 Eh
Thermal correction to Enthalpy 0.170294 Eh
Thermal correction to Gibbs Free Energy 0.126272 Eh
Sum of electronic and zero-point Energies -321.318744 Eh
Sum of electronic and thermal Energies -321.310274 Eh
Sum of electronic and thermal Enthalpies -321.309330 Eh
Sum of electronic and thermal Free Energies -321.353352 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0125 -1.7616 -0.4085 2.7056

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.9013 -68.6446 -63.9123 -4.9056 0.0398 -1.8423

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