GENERAL INFO

Title: 000089927
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57757
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 16 Cl 2 F 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: -1881.19768077 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9722 -1.1717 0.7751 1.7085

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.2410 -157.1714 -151.2323 0.3298 -3.5303 2.6803

JOB |

Energies

Energy Value Units
SCF Done: -1881.19764326 Eh
Zero-point correction 0.293729 Eh
Thermal correction to Energy 0.315805 Eh
Thermal correction to Enthalpy 0.316749 Eh
Thermal correction to Gibbs Free Energy 0.237148 Eh
Sum of electronic and zero-point Energies -1880.903914 Eh
Sum of electronic and thermal Energies -1880.881838 Eh
Sum of electronic and thermal Enthalpies -1880.880894 Eh
Sum of electronic and thermal Free Energies -1880.960495 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9864 1.3639 0.2927 1.7084

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.5698 -158.1806 -150.1537 0.7139 2.9791 0.1204

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