GENERAL INFO

Title: 000005041
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4022
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 28 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: -1066.48254295 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6187 -2.9404 0.0945 6.3423

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.2893 -164.1569 -171.6260 -13.7208 0.0280 4.4186

JOB |

Energies

Energy Value Units
SCF Done: -1066.48241872 Eh
Zero-point correction 0.449614 Eh
Thermal correction to Energy 0.476040 Eh
Thermal correction to Enthalpy 0.476984 Eh
Thermal correction to Gibbs Free Energy 0.388740 Eh
Sum of electronic and zero-point Energies -1066.032804 Eh
Sum of electronic and thermal Energies -1066.006379 Eh
Sum of electronic and thermal Enthalpies -1066.005435 Eh
Sum of electronic and thermal Free Energies -1066.093679 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0801 1.7575 0.4298 6.3436

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.6325 -157.9156 -171.3458 10.3910 -1.8543 3.4048

Report data Creative Commons License
This HTML file Creative Commons License