GENERAL INFO

Title: 000003725
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1782
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 12 I 1 N 1 O 5
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: -1095.89353201 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1245 2.1262 2.1865 3.0523

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.0305 -154.4726 -143.8834 1.9423 -26.1768 -3.1820

JOB |

Energies

Energy Value Units
SCF Done: -1095.89365925 Eh
Zero-point correction 0.250590 Eh
Thermal correction to Energy 0.273528 Eh
Thermal correction to Enthalpy 0.274472 Eh
Thermal correction to Gibbs Free Energy 0.195305 Eh
Sum of electronic and zero-point Energies -1095.643069 Eh
Sum of electronic and thermal Energies -1095.620131 Eh
Sum of electronic and thermal Enthalpies -1095.619187 Eh
Sum of electronic and thermal Free Energies -1095.698354 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0646 -0.8037 2.9447 3.0530

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.5324 -137.9380 -154.6705 26.1543 -14.8146 -3.7312

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