GENERAL INFO

Title: 000165296
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103884
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 20 F 3 N 1 O 2
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: -1201.17621794 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6118 1.3402 -3.6200 4.6607

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.3213 -144.1783 -140.2879 -9.3245 4.2258 -12.0670

JOB |

Energies

Energy Value Units
SCF Done: -1201.17630206 Eh
Zero-point correction 0.345006 Eh
Thermal correction to Energy 0.368042 Eh
Thermal correction to Enthalpy 0.368987 Eh
Thermal correction to Gibbs Free Energy 0.289719 Eh
Sum of electronic and zero-point Energies -1200.831296 Eh
Sum of electronic and thermal Energies -1200.808260 Eh
Sum of electronic and thermal Enthalpies -1200.807316 Eh
Sum of electronic and thermal Free Energies -1200.886584 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3540 -0.6647 3.1669 4.6605

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.2562 -144.5795 -135.8721 6.8963 -1.7634 -13.3245

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