GENERAL INFO

Title: 000056122
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36697
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 11 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: -623.980841759 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0734 -0.3346 2.0036 3.6841

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.1050 -88.1917 -102.4897 -4.6215 3.6120 -1.9662

JOB |

Energies

Energy Value Units
SCF Done: -623.980904969 Eh
Zero-point correction 0.188726 Eh
Thermal correction to Energy 0.203149 Eh
Thermal correction to Enthalpy 0.204093 Eh
Thermal correction to Gibbs Free Energy 0.143980 Eh
Sum of electronic and zero-point Energies -623.792179 Eh
Sum of electronic and thermal Energies -623.777756 Eh
Sum of electronic and thermal Enthalpies -623.776811 Eh
Sum of electronic and thermal Free Energies -623.836925 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1108 0.9572 -1.7248 3.6835

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.1482 -86.6639 -103.0970 4.9215 -5.3199 -1.4254

Report data Creative Commons License
This HTML file Creative Commons License