GENERAL INFO

Title: 000156599
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95486
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 18 Cl 2 I 1 N 1 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: -1679.89878327 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4703 0.7518 -1.8312 2.0347

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.3397 -165.7525 -149.7643 1.7487 2.4850 -3.3067

JOB |

Energies

Energy Value Units
SCF Done: -1679.89878231 Eh
Zero-point correction 0.296177 Eh
Thermal correction to Energy 0.318580 Eh
Thermal correction to Enthalpy 0.319524 Eh
Thermal correction to Gibbs Free Energy 0.236899 Eh
Sum of electronic and zero-point Energies -1679.602606 Eh
Sum of electronic and thermal Energies -1679.580202 Eh
Sum of electronic and thermal Enthalpies -1679.579258 Eh
Sum of electronic and thermal Free Energies -1679.661883 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3972 0.8865 1.7877 2.0346

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.1268 -164.3589 -149.9003 1.3713 2.1028 5.5066

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