GENERAL INFO

Title: 000084449
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54867
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 7 I 1 O 1
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: -395.189880788 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5267 0.6319 0.0005 1.6523

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.7070 -64.6089 -75.8507 8.6823 0.0025 0.0012

JOB |

Energies

Energy Value Units
SCF Done: -395.189857253 Eh
Zero-point correction 0.124740 Eh
Thermal correction to Energy 0.134359 Eh
Thermal correction to Enthalpy 0.135303 Eh
Thermal correction to Gibbs Free Energy 0.087605 Eh
Sum of electronic and zero-point Energies -395.065118 Eh
Sum of electronic and thermal Energies -395.055499 Eh
Sum of electronic and thermal Enthalpies -395.054554 Eh
Sum of electronic and thermal Free Energies -395.102253 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6483 -0.1124 0.0005 1.6521

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.0816 -61.0639 -75.8509 2.6880 -0.0028 -0.0018

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