GENERAL INFO

Title: 000172980
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107732
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 14 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: -817.492588529 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6106 -1.8294 1.7242 3.6242

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.0228 -158.4022 -161.6619 -10.6528 -5.2292 4.6304

JOB |

Energies

Energy Value Units
SCF Done: -817.492526936 Eh
Zero-point correction 0.244508 Eh
Thermal correction to Energy 0.267610 Eh
Thermal correction to Enthalpy 0.268554 Eh
Thermal correction to Gibbs Free Energy 0.185429 Eh
Sum of electronic and zero-point Energies -817.248019 Eh
Sum of electronic and thermal Energies -817.224917 Eh
Sum of electronic and thermal Enthalpies -817.223973 Eh
Sum of electronic and thermal Free Energies -817.307098 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4622 -1.8870 1.8747 3.6246

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.7148 -160.9488 -160.6783 -11.7935 -5.1076 6.0386

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