GENERAL INFO

Title: 000041444
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27473
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 18 I 2 N 2 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: -976.202285889 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2319 -3.2905 0.0425 5.3608

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.1045 -157.5645 -151.5055 7.3350 -2.3931 3.0678

JOB |

Energies

Energy Value Units
SCF Done: -976.202292571 Eh
Zero-point correction 0.304423 Eh
Thermal correction to Energy 0.329100 Eh
Thermal correction to Enthalpy 0.330044 Eh
Thermal correction to Gibbs Free Energy 0.242542 Eh
Sum of electronic and zero-point Energies -975.897869 Eh
Sum of electronic and thermal Energies -975.873193 Eh
Sum of electronic and thermal Enthalpies -975.872249 Eh
Sum of electronic and thermal Free Energies -975.959750 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8328 -1.0455 -4.4292 5.3606

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.3341 -148.1567 -162.8245 7.5428 4.3457 5.5480

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