GENERAL INFO

Title: 000051996
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34166
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 3 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: -277.654403872 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1007 -1.1401 0.0004 1.1445

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.1504 -52.3625 -50.5395 2.4011 0.0104 0.0034

JOB |

Energies

Energy Value Units
SCF Done: -277.654408241 Eh
Zero-point correction 0.055032 Eh
Thermal correction to Energy 0.061546 Eh
Thermal correction to Enthalpy 0.062490 Eh
Thermal correction to Gibbs Free Energy 0.022277 Eh
Sum of electronic and zero-point Energies -277.599376 Eh
Sum of electronic and thermal Energies -277.592862 Eh
Sum of electronic and thermal Enthalpies -277.591918 Eh
Sum of electronic and thermal Free Energies -277.632132 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1281 -1.1374 0.0011 1.1446

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.6896 -52.3652 -50.5393 4.5294 0.0155 0.0066

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