GENERAL INFO

Title: 000143542
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77871
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 9 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: -509.598137177 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5194 0.4654 0.0162 0.6976

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.5231 -85.8446 -87.3032 11.0108 0.2462 0.0321

JOB |

Energies

Energy Value Units
SCF Done: -509.598141864 Eh
Zero-point correction 0.157314 Eh
Thermal correction to Energy 0.169366 Eh
Thermal correction to Enthalpy 0.170310 Eh
Thermal correction to Gibbs Free Energy 0.116093 Eh
Sum of electronic and zero-point Energies -509.440828 Eh
Sum of electronic and thermal Energies -509.428776 Eh
Sum of electronic and thermal Enthalpies -509.427832 Eh
Sum of electronic and thermal Free Energies -509.482049 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2810 -0.6379 0.0070 0.6971

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.4828 -75.8160 -87.3056 13.3283 -0.0017 0.0221

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