GENERAL INFO

Title: 000286854
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185284
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H11ClF3NO
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: -1542.61538977 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4710 5.2576 -0.0832 5.4601

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.0952 -139.0965 -140.2383 -5.5612 1.3117 -0.0055

JOB |

Energies

Energy Value Units
SCF Done: -1542.61533335 Eh
Zero-point correction 0.237400 Eh
Thermal correction to Energy 0.257050 Eh
Thermal correction to Enthalpy 0.257994 Eh
Thermal correction to Gibbs Free Energy 0.187406 Eh
Sum of electronic and zero-point Energies -1542.377933 Eh
Sum of electronic and thermal Energies -1542.358283 Eh
Sum of electronic and thermal Enthalpies -1542.357339 Eh
Sum of electronic and thermal Free Energies -1542.427927 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9125 5.1146 -0.0676 5.4609

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.8778 -137.3750 -140.2474 3.9710 1.1110 0.1608

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