GENERAL INFO

Title: 000157698
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94934
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 20 Cl 2 F 1 N 1 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: -2148.94025934 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9957 0.2662 1.8058 2.7045

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.4805 -185.6458 -194.0825 -1.8377 2.6911 -11.9807

JOB |

Energies

Energy Value Units
SCF Done: -2148.94021648 Eh
Zero-point correction 0.365455 Eh
Thermal correction to Energy 0.394265 Eh
Thermal correction to Enthalpy 0.395209 Eh
Thermal correction to Gibbs Free Energy 0.300952 Eh
Sum of electronic and zero-point Energies -2148.574761 Eh
Sum of electronic and thermal Energies -2148.545952 Eh
Sum of electronic and thermal Enthalpies -2148.545008 Eh
Sum of electronic and thermal Free Energies -2148.639265 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9497 -0.3948 -1.8329 2.7050

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.9179 -185.5567 -193.5770 -0.0746 -2.5645 12.7029

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