GENERAL INFO

Title: 000210856
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126808
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H16I3NO3
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: -1047.02055485 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1061 0.8052 4.4324 4.5062

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.3026 -185.7858 -196.4772 -6.2220 22.6707 6.7814

JOB |

Energies

Energy Value Units
SCF Done: -1047.02044454 Eh
Zero-point correction 0.304892 Eh
Thermal correction to Energy 0.330683 Eh
Thermal correction to Enthalpy 0.331627 Eh
Thermal correction to Gibbs Free Energy 0.241336 Eh
Sum of electronic and zero-point Energies -1046.715552 Eh
Sum of electronic and thermal Energies -1046.689761 Eh
Sum of electronic and thermal Enthalpies -1046.688817 Eh
Sum of electronic and thermal Free Energies -1046.779108 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3447 -1.9948 4.0258 4.5061

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.8416 -181.1536 -201.6258 -0.5183 -18.5580 -6.5301

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