GENERAL INFO

Title: 000100422
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81544
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 7 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: -544.489422241 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4929 3.8601 -0.2348 3.8985

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.8100 -76.2193 -77.4318 -3.4976 -0.0253 -0.1021

JOB |

Energies

Energy Value Units
SCF Done: -544.489458057 Eh
Zero-point correction 0.123104 Eh
Thermal correction to Energy 0.136129 Eh
Thermal correction to Enthalpy 0.137073 Eh
Thermal correction to Gibbs Free Energy 0.079995 Eh
Sum of electronic and zero-point Energies -544.366354 Eh
Sum of electronic and thermal Energies -544.353329 Eh
Sum of electronic and thermal Enthalpies -544.352385 Eh
Sum of electronic and thermal Free Energies -544.409463 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2705 3.6854 -0.0148 3.8982

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.7703 -67.6447 -77.4460 2.7223 -0.0784 0.0188

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