GENERAL INFO

Title: 000021751
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14122
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 9 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: -612.756198819 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.7951 2.9074 1.1549 10.2826

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.3149 -107.6667 -107.5578 8.1419 -6.0767 1.1916

JOB |

Energies

Energy Value Units
SCF Done: -612.756258861 Eh
Zero-point correction 0.162192 Eh
Thermal correction to Energy 0.177296 Eh
Thermal correction to Enthalpy 0.178240 Eh
Thermal correction to Gibbs Free Energy 0.114997 Eh
Sum of electronic and zero-point Energies -612.594067 Eh
Sum of electronic and thermal Energies -612.578963 Eh
Sum of electronic and thermal Enthalpies -612.578019 Eh
Sum of electronic and thermal Free Energies -612.641262 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.9272 -7.5963 0.2176 10.2829

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.4081 -97.6922 -107.3828 5.4539 5.7454 2.3765

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