GENERAL INFO

Title: 000230307
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140917
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H9IO2
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: -471.489370233 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3207 1.8882 -0.4766 4.7393

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.6892 -71.6960 -82.8946 -1.5331 1.3487 -0.4141

JOB |

Energies

Energy Value Units
SCF Done: -471.489466825 Eh
Zero-point correction 0.150682 Eh
Thermal correction to Energy 0.161463 Eh
Thermal correction to Enthalpy 0.162408 Eh
Thermal correction to Gibbs Free Energy 0.112579 Eh
Sum of electronic and zero-point Energies -471.338785 Eh
Sum of electronic and thermal Energies -471.328003 Eh
Sum of electronic and thermal Enthalpies -471.327059 Eh
Sum of electronic and thermal Free Energies -471.376888 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2150 -2.1662 0.0205 4.7391

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.5325 -71.2288 -83.1025 -4.9573 0.0507 0.0156

Report data Creative Commons License
This HTML file Creative Commons License