GENERAL INFO

Title: 000190664
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114209
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 14 Cl 1 F 1 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: -1549.85800631 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1737 -1.2541 -2.3363 2.6573

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.5021 -121.3028 -152.3732 0.2065 1.3062 -0.0621

JOB |

Energies

Energy Value Units
SCF Done: -1549.85797586 Eh
Zero-point correction 0.277792 Eh
Thermal correction to Energy 0.299528 Eh
Thermal correction to Enthalpy 0.300472 Eh
Thermal correction to Gibbs Free Energy 0.222047 Eh
Sum of electronic and zero-point Energies -1549.580184 Eh
Sum of electronic and thermal Energies -1549.558448 Eh
Sum of electronic and thermal Enthalpies -1549.557504 Eh
Sum of electronic and thermal Free Energies -1549.635929 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4546 -0.5590 -2.5578 2.6573

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.4205 -118.7620 -149.2727 -2.5532 8.6084 -0.0146

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