GENERAL INFO

Title: 000211496
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126198
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H14I3NO3
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: -817.488511798 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5356 -0.9199 -2.6604 2.8655

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.9531 -161.1979 -162.7108 -1.7194 12.5763 9.9904

JOB |

Energies

Energy Value Units
SCF Done: -817.488351987 Eh
Zero-point correction 0.243972 Eh
Thermal correction to Energy 0.267442 Eh
Thermal correction to Enthalpy 0.268386 Eh
Thermal correction to Gibbs Free Energy 0.183884 Eh
Sum of electronic and zero-point Energies -817.244380 Eh
Sum of electronic and thermal Energies -817.220910 Eh
Sum of electronic and thermal Enthalpies -817.219966 Eh
Sum of electronic and thermal Free Energies -817.304468 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5426 2.1532 -1.8115 2.8657

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.1186 -150.1783 -172.9435 5.0983 -9.5781 -4.5218

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