GENERAL INFO

Title: 000115076
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108929
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 22 Cl 2 F 3 N 1 O 1
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: -2199.44970962 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4066 -5.8485 0.9729 6.8378

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.5351 -185.2412 -189.5175 16.9402 1.5240 -3.8543

JOB |

Energies

Energy Value Units
SCF Done: -2199.44980824 Eh
Zero-point correction 0.390394 Eh
Thermal correction to Energy 0.418904 Eh
Thermal correction to Enthalpy 0.419848 Eh
Thermal correction to Gibbs Free Energy 0.327996 Eh
Sum of electronic and zero-point Energies -2199.059414 Eh
Sum of electronic and thermal Energies -2199.030905 Eh
Sum of electronic and thermal Enthalpies -2199.029960 Eh
Sum of electronic and thermal Free Energies -2199.121812 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9759 -5.3442 1.5463 6.8381

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.0504 -189.6580 -188.6587 18.4788 -0.9884 -2.0218

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