GENERAL INFO

Title: 000104774
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87032
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 25 I 2 N 1 O 3
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: -1193.15267443 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1436 -3.3604 -0.1667 3.5536

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.1042 -194.6899 -205.5978 -3.0371 2.7839 2.7563

JOB |

Energies

Energy Value Units
SCF Done: -1193.15255554 Eh
Zero-point correction 0.424549 Eh
Thermal correction to Energy 0.454420 Eh
Thermal correction to Enthalpy 0.455364 Eh
Thermal correction to Gibbs Free Energy 0.357119 Eh
Sum of electronic and zero-point Energies -1192.728007 Eh
Sum of electronic and thermal Energies -1192.698135 Eh
Sum of electronic and thermal Enthalpies -1192.697191 Eh
Sum of electronic and thermal Free Energies -1192.795437 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9084 -3.1453 1.3853 3.5548

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.3657 -193.9292 -204.3728 0.1001 4.0161 -4.1628

Report data Creative Commons License
This HTML file Creative Commons License