GENERAL INFO

Title: 000033652
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21731
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 12 I 1 N 1 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: -679.262889870 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8407 4.3601 1.2660 5.3556

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.6168 -97.0632 -105.2890 -0.8985 -1.6306 1.9630

JOB |

Energies

Energy Value Units
SCF Done: -679.262812904 Eh
Zero-point correction 0.205605 Eh
Thermal correction to Energy 0.221406 Eh
Thermal correction to Enthalpy 0.222350 Eh
Thermal correction to Gibbs Free Energy 0.159448 Eh
Sum of electronic and zero-point Energies -679.057208 Eh
Sum of electronic and thermal Energies -679.041407 Eh
Sum of electronic and thermal Enthalpies -679.040463 Eh
Sum of electronic and thermal Free Energies -679.103365 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3224 4.8254 0.0078 5.3552

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.9710 -96.6215 -105.8520 -9.0759 0.0868 0.0057

Report data Creative Commons License
This HTML file Creative Commons License