GENERAL INFO

Title: 000093895
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64857
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 10 Cl 1 I 3 N 2 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: -1291.69431410 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6553 -2.0818 -3.1061 4.5861

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.8286 -179.5680 -170.9779 14.1035 17.3566 6.4194

JOB |

Energies

Energy Value Units
SCF Done: -1291.69421108 Eh
Zero-point correction 0.198727 Eh
Thermal correction to Energy 0.222884 Eh
Thermal correction to Enthalpy 0.223828 Eh
Thermal correction to Gibbs Free Energy 0.138884 Eh
Sum of electronic and zero-point Energies -1291.495484 Eh
Sum of electronic and thermal Energies -1291.471327 Eh
Sum of electronic and thermal Enthalpies -1291.470383 Eh
Sum of electronic and thermal Free Energies -1291.555327 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7268 1.9026 3.1595 4.5867

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.5767 -179.0327 -171.0896 -13.4551 -18.3369 6.4514

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