GENERAL INFO

Title: 000135542
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68897
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 13 Cl 2 I 1 N 2 O 2
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: -1693.51732098 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3038 -4.5333 -1.6735 5.0052

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.2435 -165.9280 -154.9539 -12.7991 3.4752 -3.6947

JOB |

Energies

Energy Value Units
SCF Done: -1693.51733963 Eh
Zero-point correction 0.239812 Eh
Thermal correction to Energy 0.260254 Eh
Thermal correction to Enthalpy 0.261198 Eh
Thermal correction to Gibbs Free Energy 0.184714 Eh
Sum of electronic and zero-point Energies -1693.277528 Eh
Sum of electronic and thermal Energies -1693.257085 Eh
Sum of electronic and thermal Enthalpies -1693.256141 Eh
Sum of electronic and thermal Free Energies -1693.332625 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0876 4.9436 -0.7777 5.0051

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.8637 -177.5866 -154.1777 -2.8075 -6.3180 -2.4001

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