GENERAL INFO

Title: 000063540
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41562
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 15 I 1 N 2 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: -851.883796235 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9030 2.5478 -0.0266 4.6610

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.8887 -143.4065 -130.8360 -3.6207 -0.0763 -0.0728

JOB |

Energies

Energy Value Units
SCF Done: -851.883732911 Eh
Zero-point correction 0.275033 Eh
Thermal correction to Energy 0.294898 Eh
Thermal correction to Enthalpy 0.295842 Eh
Thermal correction to Gibbs Free Energy 0.222964 Eh
Sum of electronic and zero-point Energies -851.608700 Eh
Sum of electronic and thermal Energies -851.588835 Eh
Sum of electronic and thermal Enthalpies -851.587890 Eh
Sum of electronic and thermal Free Energies -851.660769 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3282 1.7288 -0.0033 4.6607

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.9401 -140.1658 -130.8337 4.0317 -0.0420 0.1176

Report data Creative Commons License
This HTML file Creative Commons License