GENERAL INFO

Title: 000200559
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120122
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 22 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: -1165.28462181 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7835 -1.5367 -1.3110 6.1261

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.7480 -131.9718 -137.1905 3.8187 9.1225 4.6183

JOB |

Energies

Energy Value Units
SCF Done: -1165.28463103 Eh
Zero-point correction 0.367159 Eh
Thermal correction to Energy 0.391309 Eh
Thermal correction to Enthalpy 0.392253 Eh
Thermal correction to Gibbs Free Energy 0.308040 Eh
Sum of electronic and zero-point Energies -1164.917472 Eh
Sum of electronic and thermal Energies -1164.893322 Eh
Sum of electronic and thermal Enthalpies -1164.892378 Eh
Sum of electronic and thermal Free Energies -1164.976591 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8744 1.7257 0.2151 6.1264

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.6763 -129.0457 -138.1954 -4.7353 -4.8966 2.9959

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