GENERAL INFO

Title: 000055478
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37108
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 26 I 3 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: -1052.98769765 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2826 1.6267 -3.8496 4.1887

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.3940 -197.8861 -197.8660 4.0377 -4.6053 0.1013

JOB |

Energies

Energy Value Units
SCF Done: -1052.98754667 Eh
Zero-point correction 0.412313 Eh
Thermal correction to Energy 0.442444 Eh
Thermal correction to Enthalpy 0.443388 Eh
Thermal correction to Gibbs Free Energy 0.343921 Eh
Sum of electronic and zero-point Energies -1052.575234 Eh
Sum of electronic and thermal Energies -1052.545103 Eh
Sum of electronic and thermal Enthalpies -1052.544159 Eh
Sum of electronic and thermal Free Energies -1052.643626 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0316 1.0523 4.0534 4.1879

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.6048 -195.1161 -200.3211 -7.7292 -7.4315 -1.4610

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