GENERAL INFO

Title: 000297439
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187099
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H9F3N2O
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: -869.725993332 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7810 3.2784 -0.4454 5.8141

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.6620 -83.2075 -95.0528 14.1518 -0.7353 0.5277

JOB |

Energies

Energy Value Units
SCF Done: -869.725980212 Eh
Zero-point correction 0.179080 Eh
Thermal correction to Energy 0.193169 Eh
Thermal correction to Enthalpy 0.194113 Eh
Thermal correction to Gibbs Free Energy 0.135610 Eh
Sum of electronic and zero-point Energies -869.546900 Eh
Sum of electronic and thermal Energies -869.532811 Eh
Sum of electronic and thermal Enthalpies -869.531867 Eh
Sum of electronic and thermal Free Energies -869.590370 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8133 3.2597 -0.1080 5.8142

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.6554 -82.5024 -94.9375 13.7102 -0.3066 0.2269

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