GENERAL INFO

Title: 000069258
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42457
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 7 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: -470.340685772 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3134 2.9403 0.0376 3.2205

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.2967 -77.6096 -81.0411 -0.3384 -0.6599 0.0529

JOB |

Energies

Energy Value Units
SCF Done: -470.340781906 Eh
Zero-point correction 0.129316 Eh
Thermal correction to Energy 0.140091 Eh
Thermal correction to Enthalpy 0.141035 Eh
Thermal correction to Gibbs Free Energy 0.090175 Eh
Sum of electronic and zero-point Energies -470.211466 Eh
Sum of electronic and thermal Energies -470.200691 Eh
Sum of electronic and thermal Enthalpies -470.199747 Eh
Sum of electronic and thermal Free Energies -470.250607 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0102 2.5162 0.0020 3.2206

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.0945 -75.6207 -81.0697 -1.6970 -0.0057 -0.0111

Report data Creative Commons License
This HTML file Creative Commons License