GENERAL INFO

Title: 000211586
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126088
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H22F3N3O
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: -1426.89053004 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3765 -2.3028 -3.0695 5.1113

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.2452 -146.4448 -179.2089 5.3930 -3.4146 1.7782

JOB |

Energies

Energy Value Units
SCF Done: -1426.89045833 Eh
Zero-point correction 0.404456 Eh
Thermal correction to Energy 0.430201 Eh
Thermal correction to Enthalpy 0.431145 Eh
Thermal correction to Gibbs Free Energy 0.342543 Eh
Sum of electronic and zero-point Energies -1426.486002 Eh
Sum of electronic and thermal Energies -1426.460257 Eh
Sum of electronic and thermal Enthalpies -1426.459313 Eh
Sum of electronic and thermal Free Energies -1426.547915 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2009 -3.7938 2.6248 5.1114

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.4855 -150.5826 -178.4103 15.4680 -1.4505 -0.6390

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