GENERAL INFO

Title: 000207410
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123582
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 16 I 4 N 2 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: -1149.23357582 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4093 4.2296 4.8575 6.4539

Quadrupole moment

XX YY ZZ XY XZ YZ
-219.1056 -214.5278 -216.7785 0.2597 -7.6177 -12.5385

JOB |

Energies

Energy Value Units
SCF Done: -1149.23325067 Eh
Zero-point correction 0.299746 Eh
Thermal correction to Energy 0.329590 Eh
Thermal correction to Enthalpy 0.330535 Eh
Thermal correction to Gibbs Free Energy 0.230080 Eh
Sum of electronic and zero-point Energies -1148.933505 Eh
Sum of electronic and thermal Energies -1148.903660 Eh
Sum of electronic and thermal Enthalpies -1148.902716 Eh
Sum of electronic and thermal Free Energies -1149.003171 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3902 0.1588 6.4411 6.4548

Quadrupole moment

XX YY ZZ XY XZ YZ
-218.7426 -203.5704 -224.5836 6.0277 6.4550 -0.7485

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