GENERAL INFO

Title: 000141793
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73099
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: -470.336733088 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9222 0.0002 -1.8139 2.6429

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.6389 -69.6771 -87.7438 0.0046 4.6032 0.0236

JOB |

Energies

Energy Value Units
SCF Done: -470.336732138 Eh
Zero-point correction 0.127875 Eh
Thermal correction to Energy 0.138027 Eh
Thermal correction to Enthalpy 0.138971 Eh
Thermal correction to Gibbs Free Energy 0.089212 Eh
Sum of electronic and zero-point Energies -470.208857 Eh
Sum of electronic and thermal Energies -470.198705 Eh
Sum of electronic and thermal Enthalpies -470.197761 Eh
Sum of electronic and thermal Free Energies -470.247520 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9738 -0.0032 -1.7577 2.6430

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.0838 -69.6770 -87.6889 0.0173 7.0803 -0.0050

Report data Creative Commons License
This HTML file Creative Commons License