GENERAL INFO

Title: 000104401
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83095
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 11 I 1 O 2
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: -396.616100680 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0604 0.8535 -0.0026 1.3612

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.9311 -74.0792 -68.5994 4.3460 0.0129 0.0086

JOB |

Energies

Energy Value Units
SCF Done: -396.616163796 Eh
Zero-point correction 0.159870 Eh
Thermal correction to Energy 0.170611 Eh
Thermal correction to Enthalpy 0.171555 Eh
Thermal correction to Gibbs Free Energy 0.121580 Eh
Sum of electronic and zero-point Energies -396.456294 Eh
Sum of electronic and thermal Energies -396.445553 Eh
Sum of electronic and thermal Enthalpies -396.444609 Eh
Sum of electronic and thermal Free Energies -396.494583 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9503 -0.9745 -0.0032 1.3611

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.1301 -73.2221 -68.5986 6.3137 0.0050 -0.0230

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