GENERAL INFO

Title: 000127426
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67660
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 17 I 3 N 2 O 5
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: -1366.75527407 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3727 -0.4895 2.5554 2.9418

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.8948 -235.6276 -226.7948 10.8020 1.5016 -1.7745

JOB |

Energies

Energy Value Units
SCF Done: -1366.75519839 Eh
Zero-point correction 0.344481 Eh
Thermal correction to Energy 0.375442 Eh
Thermal correction to Enthalpy 0.376387 Eh
Thermal correction to Gibbs Free Energy 0.273110 Eh
Sum of electronic and zero-point Energies -1366.410717 Eh
Sum of electronic and thermal Energies -1366.379756 Eh
Sum of electronic and thermal Enthalpies -1366.378812 Eh
Sum of electronic and thermal Free Energies -1366.482088 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3073 0.6439 -2.5556 2.9419

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.1078 -236.9213 -226.8789 -5.0579 0.0278 -2.2663

Report data Creative Commons License
This HTML file Creative Commons License