GENERAL INFO

Title: 000034503
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21230
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: -856.739597945 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5463 -1.7227 -0.4132 3.9641

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.8803 -164.1873 -162.5118 7.6723 -6.5726 -2.7894

JOB |

Energies

Energy Value Units
SCF Done: -856.739581144 Eh
Zero-point correction 0.272083 Eh
Thermal correction to Energy 0.296658 Eh
Thermal correction to Enthalpy 0.297602 Eh
Thermal correction to Gibbs Free Energy 0.209508 Eh
Sum of electronic and zero-point Energies -856.467498 Eh
Sum of electronic and thermal Energies -856.442923 Eh
Sum of electronic and thermal Enthalpies -856.441979 Eh
Sum of electronic and thermal Free Energies -856.530073 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7195 -0.4484 -1.2946 3.9639

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.0228 -159.0181 -166.5198 10.9266 2.4927 -0.2426

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