GENERAL INFO

Title: 000179828
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109863
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 15 I 1 N 2 O 3
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: -1040.22840177 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6822 -0.0385 4.0533 4.1105

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.5684 -147.9344 -145.3397 -14.3804 -2.6349 -17.1195

JOB |

Energies

Energy Value Units
SCF Done: -1040.22834947 Eh
Zero-point correction 0.292422 Eh
Thermal correction to Energy 0.312992 Eh
Thermal correction to Enthalpy 0.313937 Eh
Thermal correction to Gibbs Free Energy 0.238876 Eh
Sum of electronic and zero-point Energies -1039.935928 Eh
Sum of electronic and thermal Energies -1039.915357 Eh
Sum of electronic and thermal Enthalpies -1039.914413 Eh
Sum of electronic and thermal Free Energies -1039.989473 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1544 2.0079 3.5835 4.1106

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.8113 -148.9396 -130.6849 -20.4416 5.3078 -4.4359

Report data Creative Commons License
This HTML file Creative Commons License