GENERAL INFO

Title: 000137132
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71239
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -508.388765650 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5436 2.4968 0.7786 3.6483

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.5779 -82.2669 -88.0510 2.6614 1.3390 1.4356

JOB |

Energies

Energy Value Units
SCF Done: -508.388770854 Eh
Zero-point correction 0.134690 Eh
Thermal correction to Energy 0.145987 Eh
Thermal correction to Enthalpy 0.146932 Eh
Thermal correction to Gibbs Free Energy 0.093811 Eh
Sum of electronic and zero-point Energies -508.254081 Eh
Sum of electronic and thermal Energies -508.242783 Eh
Sum of electronic and thermal Enthalpies -508.241839 Eh
Sum of electronic and thermal Free Energies -508.294959 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0176 3.5023 -0.0951 3.6484

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.1012 -76.2199 -88.3860 0.6428 0.2927 0.4250

Report data Creative Commons License
This HTML file Creative Commons License