GENERAL INFO

Title: 000184789
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112524
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 26 H 22 Cl 1 F 3 N 2 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: -2096.63640123 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9275 3.0671 -2.7459 4.2199

Quadrupole moment

XX YY ZZ XY XZ YZ
-247.6242 -196.4822 -204.1257 13.8584 -6.3122 -1.7274

JOB |

Energies

Energy Value Units
SCF Done: -2096.63643882 Eh
Zero-point correction 0.421087 Eh
Thermal correction to Energy 0.454562 Eh
Thermal correction to Enthalpy 0.455506 Eh
Thermal correction to Gibbs Free Energy 0.349939 Eh
Sum of electronic and zero-point Energies -2096.215351 Eh
Sum of electronic and thermal Energies -2096.181877 Eh
Sum of electronic and thermal Enthalpies -2096.180933 Eh
Sum of electronic and thermal Free Energies -2096.286500 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5999 2.5308 2.1549 4.2200

Quadrupole moment

XX YY ZZ XY XZ YZ
-244.9030 -198.5479 -204.5632 17.2079 -5.2354 2.7856

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