GENERAL INFO

Title: 000030787
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20632
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 16 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: -969.922061549 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9847 0.8362 -3.6282 3.8514

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.0830 -166.8231 -178.5863 -0.3504 -7.0661 -5.7127

JOB |

Energies

Energy Value Units
SCF Done: -969.922007694 Eh
Zero-point correction 0.284805 Eh
Thermal correction to Energy 0.309605 Eh
Thermal correction to Enthalpy 0.310549 Eh
Thermal correction to Gibbs Free Energy 0.224292 Eh
Sum of electronic and zero-point Energies -969.637203 Eh
Sum of electronic and thermal Energies -969.612403 Eh
Sum of electronic and thermal Enthalpies -969.611459 Eh
Sum of electronic and thermal Free Energies -969.697716 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6928 1.1125 -3.6217 3.8515

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.1308 -164.8523 -179.8837 -0.2484 -5.9230 -6.6444

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