GENERAL INFO

Title: 000065705
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38361
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 18 I 3 N 1 O 5
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: -1046.24184151 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8819 -1.1996 2.1341 5.4614

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.4136 -181.3968 -181.4289 18.9448 10.3730 -2.4567

JOB |

Energies

Energy Value Units
SCF Done: -1046.24172743 Eh
Zero-point correction 0.306513 Eh
Thermal correction to Energy 0.334035 Eh
Thermal correction to Enthalpy 0.334979 Eh
Thermal correction to Gibbs Free Energy 0.241847 Eh
Sum of electronic and zero-point Energies -1045.935215 Eh
Sum of electronic and thermal Energies -1045.907692 Eh
Sum of electronic and thermal Enthalpies -1045.906748 Eh
Sum of electronic and thermal Free Energies -1045.999880 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7571 1.5733 2.1741 5.4618

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.7177 -185.6787 -180.9607 19.7974 -11.9784 2.1487

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