GENERAL INFO

Title: 000184061
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112944
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 13 Cl 1 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: -1494.56141789 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0256 0.3446 1.9966 2.0263

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.3123 -126.1173 -146.0635 -2.8060 -5.9913 1.2411

JOB |

Energies

Energy Value Units
SCF Done: -1494.56138555 Eh
Zero-point correction 0.260227 Eh
Thermal correction to Energy 0.280880 Eh
Thermal correction to Enthalpy 0.281825 Eh
Thermal correction to Gibbs Free Energy 0.206185 Eh
Sum of electronic and zero-point Energies -1494.301158 Eh
Sum of electronic and thermal Energies -1494.280505 Eh
Sum of electronic and thermal Enthalpies -1494.279561 Eh
Sum of electronic and thermal Free Energies -1494.355200 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4525 -0.8425 -1.7864 2.0263

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.9911 -122.2415 -143.8068 9.0745 7.9465 -1.7950

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