GENERAL INFO

Title: 000127069
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67776
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 13 Cl 3 I 1 N 1 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: -2326.19091355 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3394 -1.1335 0.0021 1.7547

Quadrupole moment

XX YY ZZ XY XZ YZ
-210.6245 -201.1046 -182.3769 -3.3785 -0.0237 -0.0103

JOB |

Energies

Energy Value Units
SCF Done: -2326.19075922 Eh
Zero-point correction 0.262510 Eh
Thermal correction to Energy 0.286158 Eh
Thermal correction to Enthalpy 0.287103 Eh
Thermal correction to Gibbs Free Energy 0.203592 Eh
Sum of electronic and zero-point Energies -2325.928249 Eh
Sum of electronic and thermal Energies -2325.904601 Eh
Sum of electronic and thermal Enthalpies -2325.903657 Eh
Sum of electronic and thermal Free Energies -2325.987167 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1037 -1.3637 0.0051 1.7544

Quadrupole moment

XX YY ZZ XY XZ YZ
-205.9045 -203.9483 -182.3737 -3.4555 0.0149 0.0201

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