GENERAL INFO

Title: 000014686
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9148
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 28 F 1 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: -969.350069657 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5914 -1.2181 0.7929 3.8744

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.2947 -126.1124 -136.8497 -0.9280 -2.0776 -2.3039

JOB |

Energies

Energy Value Units
SCF Done: -969.350063458 Eh
Zero-point correction 0.433713 Eh
Thermal correction to Energy 0.454786 Eh
Thermal correction to Enthalpy 0.455730 Eh
Thermal correction to Gibbs Free Energy 0.381637 Eh
Sum of electronic and zero-point Energies -968.916350 Eh
Sum of electronic and thermal Energies -968.895277 Eh
Sum of electronic and thermal Enthalpies -968.894333 Eh
Sum of electronic and thermal Free Energies -968.968426 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5866 1.2198 0.8120 3.8743

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.2815 -126.0942 -136.8867 -1.0794 1.7039 2.1997

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