GENERAL INFO

Title: 000195003
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118806
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 25 F 3 N 2 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: -1296.85802315 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5490 0.3826 -0.4830 3.6021

Quadrupole moment

XX YY ZZ XY XZ YZ
-202.7894 -162.2891 -150.0998 22.0320 -0.5189 -2.3189

JOB |

Energies

Energy Value Units
SCF Done: -1296.85788069 Eh
Zero-point correction 0.406695 Eh
Thermal correction to Energy 0.434011 Eh
Thermal correction to Enthalpy 0.434955 Eh
Thermal correction to Gibbs Free Energy 0.340592 Eh
Sum of electronic and zero-point Energies -1296.451185 Eh
Sum of electronic and thermal Energies -1296.423870 Eh
Sum of electronic and thermal Enthalpies -1296.422926 Eh
Sum of electronic and thermal Free Energies -1296.517289 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5565 -0.4695 0.3273 3.6023

Quadrupole moment

XX YY ZZ XY XZ YZ
-204.2501 -159.9272 -152.2440 -21.0273 -5.8279 -5.2845

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