GENERAL INFO

Title: 000156757
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95376
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 19 Cl 1 F 3 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: -1925.92885440 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4653 -4.4370 -4.0925 8.1428

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.3116 -196.1340 -194.5674 -7.5536 -21.3620 8.0106

JOB |

Energies

Energy Value Units
SCF Done: -1925.92888872 Eh
Zero-point correction 0.363105 Eh
Thermal correction to Energy 0.393147 Eh
Thermal correction to Enthalpy 0.394091 Eh
Thermal correction to Gibbs Free Energy 0.295580 Eh
Sum of electronic and zero-point Energies -1925.565783 Eh
Sum of electronic and thermal Energies -1925.535742 Eh
Sum of electronic and thermal Enthalpies -1925.534798 Eh
Sum of electronic and thermal Free Energies -1925.633309 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7436 -0.8581 5.7081 8.1429

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.6824 -201.8102 -183.7761 -10.4959 -15.4503 3.8272

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