GENERAL INFO

Title: 000056148
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36691
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: -623.981241110 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8531 0.4342 1.3172 2.3147

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.8481 -89.6191 -102.9098 -7.3311 5.2782 -0.1036

JOB |

Energies

Energy Value Units
SCF Done: -623.981336868 Eh
Zero-point correction 0.188775 Eh
Thermal correction to Energy 0.203172 Eh
Thermal correction to Enthalpy 0.204116 Eh
Thermal correction to Gibbs Free Energy 0.144198 Eh
Sum of electronic and zero-point Energies -623.792562 Eh
Sum of electronic and thermal Energies -623.778165 Eh
Sum of electronic and thermal Enthalpies -623.777221 Eh
Sum of electronic and thermal Free Energies -623.837139 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7581 -0.6393 -1.3622 2.3141

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.4251 -83.5547 -102.9648 6.0939 5.8032 -0.8478

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