GENERAL INFO

Title: 000149238
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84228
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 13 I 1 N 2 O 2
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: -1040.00200034 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3273 -2.9607 -1.2147 3.2169

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.3877 -144.4401 -154.3390 -8.0509 -5.6383 6.3512

JOB |

Energies

Energy Value Units
SCF Done: -1040.00197944 Eh
Zero-point correction 0.277693 Eh
Thermal correction to Energy 0.298023 Eh
Thermal correction to Enthalpy 0.298967 Eh
Thermal correction to Gibbs Free Energy 0.225787 Eh
Sum of electronic and zero-point Energies -1039.724286 Eh
Sum of electronic and thermal Energies -1039.703957 Eh
Sum of electronic and thermal Enthalpies -1039.703013 Eh
Sum of electronic and thermal Free Energies -1039.776193 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1879 2.8989 -0.7302 3.2168

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.8085 -140.0697 -155.8048 15.0766 -0.0673 -6.3217

Report data Creative Commons License
This HTML file Creative Commons License