GENERAL INFO

Title: 000004656
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4790
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 8 Cl 2 I 1 N 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: -1442.68082831 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9149 -0.0006 -2.8951 3.4711

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.4988 -117.2744 -111.4601 -0.0150 -6.1277 -0.0153

JOB |

Energies

Energy Value Units
SCF Done: -1442.68079853 Eh
Zero-point correction 0.156421 Eh
Thermal correction to Energy 0.170505 Eh
Thermal correction to Enthalpy 0.171449 Eh
Thermal correction to Gibbs Free Energy 0.111674 Eh
Sum of electronic and zero-point Energies -1442.524377 Eh
Sum of electronic and thermal Energies -1442.510293 Eh
Sum of electronic and thermal Enthalpies -1442.509349 Eh
Sum of electronic and thermal Free Energies -1442.569125 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3590 0.0067 -2.5457 3.4706

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.7379 -117.2727 -112.9210 0.0068 -6.9579 -0.0310

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