GENERAL INFO

Title: 000101019
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81093
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 9 I 1 O 4
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: -697.935395713 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6533 2.5096 2.2279 3.7410

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.1641 -90.6162 -106.8361 -0.8540 -4.1450 -6.2108

JOB |

Energies

Energy Value Units
SCF Done: -697.935390939 Eh
Zero-point correction 0.169630 Eh
Thermal correction to Energy 0.185337 Eh
Thermal correction to Enthalpy 0.186281 Eh
Thermal correction to Gibbs Free Energy 0.123276 Eh
Sum of electronic and zero-point Energies -697.765761 Eh
Sum of electronic and thermal Energies -697.750054 Eh
Sum of electronic and thermal Enthalpies -697.749110 Eh
Sum of electronic and thermal Free Energies -697.812115 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6885 -2.6456 -2.0351 3.7406

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.0186 -90.7489 -107.1474 4.3816 5.9404 -6.6824

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