GENERAL INFO

Title: 000023678
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15915
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 10 I 2 N 2 O 2
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: -516.855389736 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0063 -0.9064 0.0048 0.9064

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.3185 -107.7043 -100.0555 -0.0002 3.4543 -0.0062

JOB |

Energies

Energy Value Units
SCF Done: -516.855377329 Eh
Zero-point correction 0.163758 Eh
Thermal correction to Energy 0.178179 Eh
Thermal correction to Enthalpy 0.179124 Eh
Thermal correction to Gibbs Free Energy 0.114063 Eh
Sum of electronic and zero-point Energies -516.691620 Eh
Sum of electronic and thermal Energies -516.677198 Eh
Sum of electronic and thermal Enthalpies -516.676254 Eh
Sum of electronic and thermal Free Energies -516.741314 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0079 -0.9062 -0.0044 0.9062

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.7087 -110.2233 -104.6650 -0.0259 5.3640 -0.0114

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