GENERAL INFO

Title: 000125408
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76804
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 12 I 1 N 1 O 6
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: -1018.81840944 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4992 -2.3805 1.8001 3.3399

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.3138 -131.9833 -141.3124 15.6433 -8.1162 -7.5313

JOB |

Energies

Energy Value Units
SCF Done: -1018.81848029 Eh
Zero-point correction 0.233145 Eh
Thermal correction to Energy 0.254162 Eh
Thermal correction to Enthalpy 0.255106 Eh
Thermal correction to Gibbs Free Energy 0.179484 Eh
Sum of electronic and zero-point Energies -1018.585335 Eh
Sum of electronic and thermal Energies -1018.564319 Eh
Sum of electronic and thermal Enthalpies -1018.563374 Eh
Sum of electronic and thermal Free Energies -1018.638996 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9163 2.3384 1.4185 3.3396

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.6906 -122.0664 -143.4295 16.4926 3.8021 7.4040

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