GENERAL INFO

Title: 000299280
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188200
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H16I2O3
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: -942.840434052 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8257 -3.0342 5.2018 6.0784

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.4380 -164.9789 -163.0412 7.2284 0.9129 8.5643

JOB |

Energies

Energy Value Units
SCF Done: -942.840467806 Eh
Zero-point correction 0.289811 Eh
Thermal correction to Energy 0.313257 Eh
Thermal correction to Enthalpy 0.314201 Eh
Thermal correction to Gibbs Free Energy 0.229963 Eh
Sum of electronic and zero-point Energies -942.550657 Eh
Sum of electronic and thermal Energies -942.527211 Eh
Sum of electronic and thermal Enthalpies -942.526267 Eh
Sum of electronic and thermal Free Energies -942.610504 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5942 -1.0717 5.7672 6.0787

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.9409 -161.8365 -163.2947 3.9188 -4.2479 10.5136

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