GENERAL INFO

Title: 000216979
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126049
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H16I3NO4
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: -931.865614573 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7814 1.0754 -1.1665 2.3855

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.5228 -164.5603 -166.5317 2.2313 3.3978 1.2407

JOB |

Energies

Energy Value Units
SCF Done: -931.865411111 Eh
Zero-point correction 0.275657 Eh
Thermal correction to Energy 0.301679 Eh
Thermal correction to Enthalpy 0.302623 Eh
Thermal correction to Gibbs Free Energy 0.211705 Eh
Sum of electronic and zero-point Energies -931.589754 Eh
Sum of electronic and thermal Energies -931.563732 Eh
Sum of electronic and thermal Enthalpies -931.562788 Eh
Sum of electronic and thermal Free Energies -931.653706 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0195 -0.7182 1.0454 2.3848

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.3751 -165.6670 -165.7113 -4.4061 -2.5388 1.2875

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