GENERAL INFO

Title: 000079499
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51321
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 7 I 1 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: -545.450907517 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0522 1.9588 1.6811 4.8045

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.9056 -75.8791 -86.1915 -5.6826 1.3061 -3.5411

JOB |

Energies

Energy Value Units
SCF Done: -545.450895367 Eh
Zero-point correction 0.131653 Eh
Thermal correction to Energy 0.143722 Eh
Thermal correction to Enthalpy 0.144666 Eh
Thermal correction to Gibbs Free Energy 0.091667 Eh
Sum of electronic and zero-point Energies -545.319243 Eh
Sum of electronic and thermal Energies -545.307173 Eh
Sum of electronic and thermal Enthalpies -545.306229 Eh
Sum of electronic and thermal Free Energies -545.359228 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1319 2.0950 1.2741 4.8047

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.0955 -78.9589 -86.5310 10.6026 3.3339 3.4124

Report data Creative Commons License
This HTML file Creative Commons License