GENERAL INFO

Title: 000051878
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34306
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 8 I 6 N 2 O 4
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: -1092.15129507 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0003 0.0378 0.0003 0.0378

Quadrupole moment

XX YY ZZ XY XZ YZ
-236.3230 -234.0152 -257.0622 -0.0121 -7.6839 -0.0585

JOB |

Energies

Energy Value Units
SCF Done: -1092.15131058 Eh
Zero-point correction 0.207254 Eh
Thermal correction to Energy 0.237668 Eh
Thermal correction to Enthalpy 0.238612 Eh
Thermal correction to Gibbs Free Energy 0.131106 Eh
Sum of electronic and zero-point Energies -1091.944056 Eh
Sum of electronic and thermal Energies -1091.913643 Eh
Sum of electronic and thermal Enthalpies -1091.912699 Eh
Sum of electronic and thermal Free Energies -1092.020205 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0003 -0.0376 -0.0004 0.0376

Quadrupole moment

XX YY ZZ XY XZ YZ
-236.4756 -234.0203 -256.9072 -0.0083 7.8890 0.0027

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