GENERAL INFO

Title: 000134877
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70259
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 12 Cl 1 F 1 N 2 O 2
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: -1473.48255158 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3746 -3.0640 -1.1829 4.0529

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.9324 -155.7546 -135.0105 -3.0441 13.5821 1.1165

JOB |

Energies

Energy Value Units
SCF Done: -1473.48257297 Eh
Zero-point correction 0.250220 Eh
Thermal correction to Energy 0.270043 Eh
Thermal correction to Enthalpy 0.270987 Eh
Thermal correction to Gibbs Free Energy 0.199850 Eh
Sum of electronic and zero-point Energies -1473.232353 Eh
Sum of electronic and thermal Energies -1473.212530 Eh
Sum of electronic and thermal Enthalpies -1473.211586 Eh
Sum of electronic and thermal Free Energies -1473.282723 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4109 2.9220 1.4413 4.0532

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.6059 -157.2342 -134.2347 4.8720 -13.3176 -0.9392

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