GENERAL INFO

Title: 000001542
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/827
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 11 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: -548.854415357 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3918 0.7359 0.0463 2.5029

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.2578 -86.4671 -90.4067 2.3872 3.3602 4.7302

JOB |

Energies

Energy Value Units
SCF Done: -548.854408899 Eh
Zero-point correction 0.186078 Eh
Thermal correction to Energy 0.199055 Eh
Thermal correction to Enthalpy 0.199999 Eh
Thermal correction to Gibbs Free Energy 0.142402 Eh
Sum of electronic and zero-point Energies -548.668330 Eh
Sum of electronic and thermal Energies -548.655354 Eh
Sum of electronic and thermal Enthalpies -548.654410 Eh
Sum of electronic and thermal Free Energies -548.712007 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2259 -1.1432 -0.0517 2.5029

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.7561 -88.5175 -89.1721 2.1122 -3.6242 -4.6554

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