GENERAL INFO

Title: 000034456
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21257
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 16 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: -856.738884521 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0314 1.3300 4.6869 4.9800

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.8137 -159.9502 -174.3529 2.0507 10.7982 3.8100

JOB |

Energies

Energy Value Units
SCF Done: -856.738895526 Eh
Zero-point correction 0.272681 Eh
Thermal correction to Energy 0.297104 Eh
Thermal correction to Enthalpy 0.298048 Eh
Thermal correction to Gibbs Free Energy 0.211423 Eh
Sum of electronic and zero-point Energies -856.466215 Eh
Sum of electronic and thermal Energies -856.441792 Eh
Sum of electronic and thermal Enthalpies -856.440847 Eh
Sum of electronic and thermal Free Energies -856.527473 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7056 2.3852 4.3154 4.9810

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.7073 -157.1069 -177.3831 4.5542 8.9261 1.3336

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