GENERAL INFO

Title: 000034501
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21222
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 16 I 3 N 1 O 3
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: -856.739953646 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7289 1.8184 2.5097 4.1294

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.8842 -166.0146 -168.9215 -9.9273 -1.2125 -7.0562

JOB |

Energies

Energy Value Units
SCF Done: -856.739918448 Eh
Zero-point correction 0.271779 Eh
Thermal correction to Energy 0.295623 Eh
Thermal correction to Enthalpy 0.296567 Eh
Thermal correction to Gibbs Free Energy 0.211911 Eh
Sum of electronic and zero-point Energies -856.468139 Eh
Sum of electronic and thermal Energies -856.444296 Eh
Sum of electronic and thermal Enthalpies -856.443352 Eh
Sum of electronic and thermal Free Energies -856.528008 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2328 -0.6145 -2.4971 4.1308

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.5803 -160.8600 -171.3771 10.8776 6.9825 -3.7223

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