GENERAL INFO

Title: 000031802
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19951
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: -690.087371637 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3251 0.4279 -0.8143 3.4501

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.9971 -119.5463 -122.3491 16.5657 0.0159 -4.5038

JOB |

Energies

Energy Value Units
SCF Done: -690.087404354 Eh
Zero-point correction 0.194455 Eh
Thermal correction to Energy 0.212455 Eh
Thermal correction to Enthalpy 0.213399 Eh
Thermal correction to Gibbs Free Energy 0.142573 Eh
Sum of electronic and zero-point Energies -689.892950 Eh
Sum of electronic and thermal Energies -689.874950 Eh
Sum of electronic and thermal Enthalpies -689.874005 Eh
Sum of electronic and thermal Free Energies -689.944831 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3131 -0.5057 -0.8168 3.4496

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.7457 -117.6274 -123.6528 15.4036 -3.9133 3.4137

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