GENERAL INFO

Title: 000214526
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127959
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H19F3N2O2
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: -1255.30452654 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.2368 -7.0700 -0.1165 10.8556

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.6826 -133.0828 -149.7515 3.1928 -1.7463 0.3052

JOB |

Energies

Energy Value Units
SCF Done: -1255.30459300 Eh
Zero-point correction 0.339410 Eh
Thermal correction to Energy 0.363196 Eh
Thermal correction to Enthalpy 0.364140 Eh
Thermal correction to Gibbs Free Energy 0.281549 Eh
Sum of electronic and zero-point Energies -1254.965183 Eh
Sum of electronic and thermal Energies -1254.941397 Eh
Sum of electronic and thermal Enthalpies -1254.940453 Eh
Sum of electronic and thermal Free Energies -1255.023044 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.7860 6.3741 -0.1419 10.8555

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.2660 -133.1598 -149.6186 6.5822 0.7090 -1.3711

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