GENERAL INFO

Title: 000190663
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114210
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 13 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: -1288.81935512 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7987 0.2773 3.1178 6.5895

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.8644 -121.0202 -139.8469 2.7380 10.4800 -0.2481

JOB |

Energies

Energy Value Units
SCF Done: -1288.81937471 Eh
Zero-point correction 0.271276 Eh
Thermal correction to Energy 0.293388 Eh
Thermal correction to Enthalpy 0.294332 Eh
Thermal correction to Gibbs Free Energy 0.215473 Eh
Sum of electronic and zero-point Energies -1288.548098 Eh
Sum of electronic and thermal Energies -1288.525987 Eh
Sum of electronic and thermal Enthalpies -1288.525043 Eh
Sum of electronic and thermal Free Energies -1288.603902 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5742 1.2943 -3.2678 6.5898

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.2269 -123.8298 -138.6762 5.0961 -11.4310 -1.7780

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