GENERAL INFO

Title: 000031688
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20242
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 18 I 3 N 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: -1123.33686237 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0079 0.9364 3.6233 5.4834

Quadrupole moment

XX YY ZZ XY XZ YZ
-200.8134 -191.5340 -203.9089 -16.3400 -3.5477 -0.8623

JOB |

Energies

Energy Value Units
SCF Done: -1123.33665842 Eh
Zero-point correction 0.325521 Eh
Thermal correction to Energy 0.354435 Eh
Thermal correction to Enthalpy 0.355379 Eh
Thermal correction to Gibbs Free Energy 0.258964 Eh
Sum of electronic and zero-point Energies -1123.011138 Eh
Sum of electronic and thermal Energies -1122.982224 Eh
Sum of electronic and thermal Enthalpies -1122.981280 Eh
Sum of electronic and thermal Free Energies -1123.077694 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3915 1.2998 4.1050 5.4811

Quadrupole moment

XX YY ZZ XY XZ YZ
-199.0586 -191.3421 -201.7359 -16.2047 2.5897 -8.3727

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