GENERAL INFO

Title: 000169376
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102965
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 17 F 17 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -2481.51167189 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-18.5381 -5.5703 -1.8737 19.4474

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.4938 -192.7427 -181.0442 16.0387 7.5510 10.9798

JOB |

Energies

Energy Value Units
SCF Done: -2481.51162288 Eh
Zero-point correction 0.332856 Eh
Thermal correction to Energy 0.371196 Eh
Thermal correction to Enthalpy 0.372140 Eh
Thermal correction to Gibbs Free Energy 0.256806 Eh
Sum of electronic and zero-point Energies -2481.178767 Eh
Sum of electronic and thermal Energies -2481.140427 Eh
Sum of electronic and thermal Enthalpies -2481.139483 Eh
Sum of electronic and thermal Free Energies -2481.254817 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-18.6633 -7.0704 -1.3915 20.0062

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.8099 -193.2442 -177.6408 25.3232 4.3566 4.8883

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