GENERAL INFO

Title: 000247066
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151264
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H11F3N2O4
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: -1286.56962322 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.9909 3.1201 -4.6445 10.5898

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.8536 -140.7742 -144.5161 -13.8673 4.5512 8.6933

JOB |

Energies

Energy Value Units
SCF Done: -1286.56956792 Eh
Zero-point correction 0.238955 Eh
Thermal correction to Energy 0.259879 Eh
Thermal correction to Enthalpy 0.260823 Eh
Thermal correction to Gibbs Free Energy 0.185934 Eh
Sum of electronic and zero-point Energies -1286.330613 Eh
Sum of electronic and thermal Energies -1286.309689 Eh
Sum of electronic and thermal Enthalpies -1286.308745 Eh
Sum of electronic and thermal Free Energies -1286.383634 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.6130 -2.4614 -3.6988 10.5900

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.3572 -148.5457 -140.8027 -9.4439 -0.2730 -9.0989

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