GENERAL INFO

Title: 000146906
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78402
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 9 F 3 N 2 O 3
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: -1134.10057125 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.9758 -6.0014 0.4631 9.9922

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.3891 -134.8212 -113.7810 -17.3538 2.9702 -3.4989

JOB |

Energies

Energy Value Units
SCF Done: -1134.10063779 Eh
Zero-point correction 0.201659 Eh
Thermal correction to Energy 0.220284 Eh
Thermal correction to Enthalpy 0.221228 Eh
Thermal correction to Gibbs Free Energy 0.150847 Eh
Sum of electronic and zero-point Energies -1133.898978 Eh
Sum of electronic and thermal Energies -1133.880354 Eh
Sum of electronic and thermal Enthalpies -1133.879409 Eh
Sum of electronic and thermal Free Energies -1133.949791 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.3455 -5.4802 -0.4159 9.9927

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.3926 -136.2394 -114.6893 -16.3267 1.2636 -4.6326

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