GENERAL INFO

Title: 000032767
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19350
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 14 Cl 2 I 1 N 1
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: -1413.01893105 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3639 -1.0422 1.8344 2.1409

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.4675 -135.9203 -111.6989 -2.9056 -0.3195 4.7073

JOB |

Energies

Energy Value Units
SCF Done: -1413.01897337 Eh
Zero-point correction 0.226137 Eh
Thermal correction to Energy 0.242756 Eh
Thermal correction to Enthalpy 0.243700 Eh
Thermal correction to Gibbs Free Energy 0.175809 Eh
Sum of electronic and zero-point Energies -1412.792836 Eh
Sum of electronic and thermal Energies -1412.776217 Eh
Sum of electronic and thermal Enthalpies -1412.775273 Eh
Sum of electronic and thermal Free Energies -1412.843164 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2512 -1.4040 1.5963 2.1406

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.8966 -136.4893 -109.9576 -1.3706 -3.8104 -1.2695

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