GENERAL INFO

Title: 000286849
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185285
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H11F3N2O
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: -1137.31648766 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.2947 -0.0028 0.8869 8.3420

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.6392 -119.3084 -132.0473 11.8816 9.4517 4.5634

JOB |

Energies

Energy Value Units
SCF Done: -1137.31650176 Eh
Zero-point correction 0.239410 Eh
Thermal correction to Energy 0.258696 Eh
Thermal correction to Enthalpy 0.259640 Eh
Thermal correction to Gibbs Free Energy 0.189837 Eh
Sum of electronic and zero-point Energies -1137.077092 Eh
Sum of electronic and thermal Energies -1137.057806 Eh
Sum of electronic and thermal Enthalpies -1137.056862 Eh
Sum of electronic and thermal Free Energies -1137.126665 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.3281 -0.2702 0.3848 8.3413

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.9022 -120.5874 -133.4110 14.7194 2.3330 -3.3251

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