GENERAL INFO

Title: 000004949
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4054
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 11 I 2 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: -690.079976030 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.3251 -0.1014 3.6032 10.9362

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.4701 -115.4131 -126.0148 0.0851 -5.5375 0.3029

JOB |

Energies

Energy Value Units
SCF Done: -690.079980406 Eh
Zero-point correction 0.194799 Eh
Thermal correction to Energy 0.211585 Eh
Thermal correction to Enthalpy 0.212529 Eh
Thermal correction to Gibbs Free Energy 0.144810 Eh
Sum of electronic and zero-point Energies -689.885181 Eh
Sum of electronic and thermal Energies -689.868395 Eh
Sum of electronic and thermal Enthalpies -689.867451 Eh
Sum of electronic and thermal Free Energies -689.935170 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.3796 0.0390 3.4445 10.9362

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.5849 -115.4060 -125.1847 -0.0587 -0.6521 -0.1182

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