GENERAL INFO

Title: 000108039
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84657
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 17 Cl 1 F 3 N 3 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: -1920.03879439 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.6717 -2.3010 -1.5381 9.1026

Quadrupole moment

XX YY ZZ XY XZ YZ
-214.1571 -169.1381 -185.3617 -23.2448 0.1354 -3.6099

JOB |

Energies

Energy Value Units
SCF Done: -1920.03873683 Eh
Zero-point correction 0.338331 Eh
Thermal correction to Energy 0.365881 Eh
Thermal correction to Enthalpy 0.366825 Eh
Thermal correction to Gibbs Free Energy 0.274916 Eh
Sum of electronic and zero-point Energies -1919.700406 Eh
Sum of electronic and thermal Energies -1919.672856 Eh
Sum of electronic and thermal Enthalpies -1919.671912 Eh
Sum of electronic and thermal Free Energies -1919.763821 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.5819 -2.6850 -1.4127 9.1024

Quadrupole moment

XX YY ZZ XY XZ YZ
-218.8559 -166.6900 -185.1666 -21.9477 0.0581 -3.8534

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