GENERAL INFO

Title: 000289046
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183738
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H18F3NO5
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: -1425.35350590 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.5334 0.6426 0.2642 8.5617

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.0000 -147.8762 -153.7970 8.7392 -3.1575 -4.7983

JOB |

Energies

Energy Value Units
SCF Done: -1425.35354929 Eh
Zero-point correction 0.331138 Eh
Thermal correction to Energy 0.356990 Eh
Thermal correction to Enthalpy 0.357934 Eh
Thermal correction to Gibbs Free Energy 0.272430 Eh
Sum of electronic and zero-point Energies -1425.022411 Eh
Sum of electronic and thermal Energies -1424.996560 Eh
Sum of electronic and thermal Enthalpies -1424.995615 Eh
Sum of electronic and thermal Free Energies -1425.081119 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.5429 -0.1481 0.5308 8.5606

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.0766 -150.5324 -151.6833 -7.3648 2.6255 -5.7805

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