GENERAL INFO

Title: 000022104
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13889
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 18 F 3 N 1 O 1
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: -1048.71298420 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7529 1.3377 2.2192 4.5605

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.1048 -118.5712 -124.1195 13.5117 5.7138 -0.3396

JOB |

Energies

Energy Value Units
SCF Done: -1048.71294288 Eh
Zero-point correction 0.305810 Eh
Thermal correction to Energy 0.325474 Eh
Thermal correction to Enthalpy 0.326419 Eh
Thermal correction to Gibbs Free Energy 0.254587 Eh
Sum of electronic and zero-point Energies -1048.407133 Eh
Sum of electronic and thermal Energies -1048.387468 Eh
Sum of electronic and thermal Enthalpies -1048.386524 Eh
Sum of electronic and thermal Free Energies -1048.458356 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8103 2.4076 0.6955 4.5605

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.7070 -120.3831 -121.5913 13.2761 -4.9379 -2.3779

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