GENERAL INFO

Title: 000056128
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36710
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 8 I 4 O 3
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: -656.427038134 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9440 0.3453 2.8921 3.0618

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.3234 -146.5086 -165.0527 -1.4215 5.1675 -3.8287

JOB |

Energies

Energy Value Units
SCF Done: -656.426827977 Eh
Zero-point correction 0.155997 Eh
Thermal correction to Energy 0.175788 Eh
Thermal correction to Enthalpy 0.176733 Eh
Thermal correction to Gibbs Free Energy 0.100630 Eh
Sum of electronic and zero-point Energies -656.270831 Eh
Sum of electronic and thermal Energies -656.251040 Eh
Sum of electronic and thermal Enthalpies -656.250095 Eh
Sum of electronic and thermal Free Energies -656.326198 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6075 0.5218 2.9560 3.0626

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.2878 -144.2922 -163.4544 3.7555 2.6307 9.5700

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