GENERAL INFO

Title: 000183584
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113265
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 18 Cl 1 F 3 N 2 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: -1751.76423168 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.9633 -4.9922 0.1286 8.5689

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.6259 -149.7612 -166.0585 -0.0990 -16.6649 -0.1276

JOB |

Energies

Energy Value Units
SCF Done: -1751.76420562 Eh
Zero-point correction 0.327923 Eh
Thermal correction to Energy 0.354033 Eh
Thermal correction to Enthalpy 0.354977 Eh
Thermal correction to Gibbs Free Energy 0.268671 Eh
Sum of electronic and zero-point Energies -1751.436283 Eh
Sum of electronic and thermal Energies -1751.410172 Eh
Sum of electronic and thermal Enthalpies -1751.409228 Eh
Sum of electronic and thermal Free Energies -1751.495535 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1899 -3.9973 -2.3968 8.5684

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.0359 -154.0628 -162.9910 7.2885 -14.9526 6.6821

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