GENERAL INFO

Title: 000210854
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126810
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H14I3NO3
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: -855.544676192 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6942 -1.1961 4.1134 5.0606

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.3416 -159.2431 -169.5587 8.1097 -4.9894 1.8331

JOB |

Energies

Energy Value Units
SCF Done: -855.544667918 Eh
Zero-point correction 0.252915 Eh
Thermal correction to Energy 0.275243 Eh
Thermal correction to Enthalpy 0.276187 Eh
Thermal correction to Gibbs Free Energy 0.196645 Eh
Sum of electronic and zero-point Energies -855.291753 Eh
Sum of electronic and thermal Energies -855.269425 Eh
Sum of electronic and thermal Enthalpies -855.268481 Eh
Sum of electronic and thermal Free Energies -855.348022 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8599 0.6092 4.1310 5.0611

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.2960 -159.6076 -169.9814 8.9841 6.5476 0.2847

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