GENERAL INFO

Title: 000192125
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114731
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 27 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: -1232.39028316 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4534 -0.3810 -1.6672 2.2444

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.1376 -203.6507 -206.5714 7.6092 4.4492 2.5167

JOB |

Energies

Energy Value Units
SCF Done: -1232.39027701 Eh
Zero-point correction 0.451835 Eh
Thermal correction to Energy 0.482926 Eh
Thermal correction to Enthalpy 0.483870 Eh
Thermal correction to Gibbs Free Energy 0.383126 Eh
Sum of electronic and zero-point Energies -1231.938442 Eh
Sum of electronic and thermal Energies -1231.907351 Eh
Sum of electronic and thermal Enthalpies -1231.906407 Eh
Sum of electronic and thermal Free Energies -1232.007151 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2364 1.3790 1.2662 2.2436

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.4019 -204.0942 -205.0646 -8.9842 4.6014 -0.7597

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