GENERAL INFO

Title: 000063900
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40336
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 18 I 1 N 3 O 1
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: -794.177753721 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1036 -3.5072 -0.7025 4.7357

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.6738 -129.3881 -130.2815 2.9742 1.3147 -3.3486

JOB |

Energies

Energy Value Units
SCF Done: -794.177640746 Eh
Zero-point correction 0.297816 Eh
Thermal correction to Energy 0.316372 Eh
Thermal correction to Enthalpy 0.317317 Eh
Thermal correction to Gibbs Free Energy 0.248765 Eh
Sum of electronic and zero-point Energies -793.879824 Eh
Sum of electronic and thermal Energies -793.861268 Eh
Sum of electronic and thermal Enthalpies -793.860324 Eh
Sum of electronic and thermal Free Energies -793.928876 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7130 2.6878 -1.1914 4.7360

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.6545 -126.9286 -131.2959 5.1916 -2.3912 3.1286

Report data Creative Commons License
This HTML file Creative Commons License