GENERAL INFO

Title: 000145497
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79294
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 9 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: -282.221893714 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6156 -2.4753 -1.9612 3.2175

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.7404 -59.4963 -57.0476 5.1371 -2.5195 0.6336

JOB |

Energies

Energy Value Units
SCF Done: -282.221810218 Eh
Zero-point correction 0.127818 Eh
Thermal correction to Energy 0.137072 Eh
Thermal correction to Enthalpy 0.138017 Eh
Thermal correction to Gibbs Free Energy 0.092520 Eh
Sum of electronic and zero-point Energies -282.093992 Eh
Sum of electronic and thermal Energies -282.084738 Eh
Sum of electronic and thermal Enthalpies -282.083794 Eh
Sum of electronic and thermal Free Energies -282.129290 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6640 0.6642 3.0778 3.2179

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.5035 -53.9610 -60.3972 0.8122 7.2268 -0.7440

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