GENERAL INFO

Title: 000071212
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46498
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 12 I 3 N 1 O 4
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: -967.518867801 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2549 2.1560 -0.5941 2.2508

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.2575 -187.5539 -177.9709 5.1773 -10.3484 -4.1224

JOB |

Energies

Energy Value Units
SCF Done: -967.518832416 Eh
Zero-point correction 0.238348 Eh
Thermal correction to Energy 0.262538 Eh
Thermal correction to Enthalpy 0.263482 Eh
Thermal correction to Gibbs Free Energy 0.175713 Eh
Sum of electronic and zero-point Energies -967.280485 Eh
Sum of electronic and thermal Energies -967.256295 Eh
Sum of electronic and thermal Enthalpies -967.255351 Eh
Sum of electronic and thermal Free Energies -967.343119 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9576 2.0378 -0.0020 2.2516

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.9420 -184.8155 -177.4722 -6.5100 -16.0109 -2.2246

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