GENERAL INFO

Title: 000216980
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125916
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H14I3NO4
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: -892.602811831 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3620 -2.4520 -1.5643 2.9310

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.5801 -160.7633 -160.3497 -8.8249 -1.5844 -2.4985

JOB |

Energies

Energy Value Units
SCF Done: -892.602575815 Eh
Zero-point correction 0.247136 Eh
Thermal correction to Energy 0.272184 Eh
Thermal correction to Enthalpy 0.273128 Eh
Thermal correction to Gibbs Free Energy 0.184704 Eh
Sum of electronic and zero-point Energies -892.355440 Eh
Sum of electronic and thermal Energies -892.330392 Eh
Sum of electronic and thermal Enthalpies -892.329448 Eh
Sum of electronic and thermal Free Energies -892.417872 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2589 0.0789 2.6439 2.9294

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.1906 -157.8043 -156.9202 1.8409 -8.4147 -2.9192

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