GENERAL INFO

Title: 000184199
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112864
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 19 Cl 1 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: -1737.57625817 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1702 -0.9017 1.6619 1.8984

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.6308 -166.4282 -175.9887 -15.8522 17.4405 15.6728

JOB |

Energies

Energy Value Units
SCF Done: -1737.57624012 Eh
Zero-point correction 0.349574 Eh
Thermal correction to Energy 0.375993 Eh
Thermal correction to Enthalpy 0.376937 Eh
Thermal correction to Gibbs Free Energy 0.289199 Eh
Sum of electronic and zero-point Energies -1737.226667 Eh
Sum of electronic and thermal Energies -1737.200247 Eh
Sum of electronic and thermal Enthalpies -1737.199303 Eh
Sum of electronic and thermal Free Energies -1737.287042 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1390 1.8064 0.5678 1.8987

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.9035 -184.3092 -158.9514 -22.8059 9.9825 4.9623

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