GENERAL INFO

Title: 000167924
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103233
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 13 I 1 O 8
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: -1115.05578145 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0106 -0.6460 0.3095 2.1344

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.4981 -144.6895 -141.3918 -11.4507 -1.1254 -1.7441

JOB |

Energies

Energy Value Units
SCF Done: -1115.05571967 Eh
Zero-point correction 0.248905 Eh
Thermal correction to Energy 0.270323 Eh
Thermal correction to Enthalpy 0.271267 Eh
Thermal correction to Gibbs Free Energy 0.194439 Eh
Sum of electronic and zero-point Energies -1114.806815 Eh
Sum of electronic and thermal Energies -1114.785397 Eh
Sum of electronic and thermal Enthalpies -1114.784452 Eh
Sum of electronic and thermal Free Energies -1114.861280 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9469 -0.8731 -0.0254 2.1338

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.8621 -140.5241 -145.4336 11.7367 -4.3217 2.1197

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