GENERAL INFO

Title: 000059329
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37766
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 26 F 1 N 1 O 3
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: -1270.68653890 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3309 0.5926 0.4092 2.4396

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.2180 -159.0977 -166.9563 4.9500 -4.4026 0.2768

JOB |

Energies

Energy Value Units
SCF Done: -1270.68654016 Eh
Zero-point correction 0.439566 Eh
Thermal correction to Energy 0.466196 Eh
Thermal correction to Enthalpy 0.467140 Eh
Thermal correction to Gibbs Free Energy 0.378704 Eh
Sum of electronic and zero-point Energies -1270.246974 Eh
Sum of electronic and thermal Energies -1270.220344 Eh
Sum of electronic and thermal Enthalpies -1270.219400 Eh
Sum of electronic and thermal Free Energies -1270.307836 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3203 -0.6122 0.4390 2.4395

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.6249 -159.0791 -166.8172 4.8224 4.4784 -0.1027

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