GENERAL INFO

Title: 000013961
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9638
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 16 I 3 N 1 O 4
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: -931.868466865 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1923 0.0663 0.4155 2.2323

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.4969 -160.3463 -187.8690 1.4561 13.9558 0.6207

JOB |

Energies

Energy Value Units
SCF Done: -931.868270218 Eh
Zero-point correction 0.275391 Eh
Thermal correction to Energy 0.301297 Eh
Thermal correction to Enthalpy 0.302242 Eh
Thermal correction to Gibbs Free Energy 0.212219 Eh
Sum of electronic and zero-point Energies -931.592880 Eh
Sum of electronic and thermal Energies -931.566973 Eh
Sum of electronic and thermal Enthalpies -931.566029 Eh
Sum of electronic and thermal Free Energies -931.656051 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1692 0.3940 0.3655 2.2348

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.2777 -160.0907 -186.8548 -1.5405 13.8078 -1.6935

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