GENERAL INFO

Title: 000053786
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35136
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 24 F 2 N 2 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: -1235.58731923 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0752 -0.2339 0.0360 2.0886

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.9795 -161.1321 -157.4114 10.1334 -14.9528 -9.7670

JOB |

Energies

Energy Value Units
SCF Done: -1235.58729904 Eh
Zero-point correction 0.413364 Eh
Thermal correction to Energy 0.435826 Eh
Thermal correction to Enthalpy 0.436771 Eh
Thermal correction to Gibbs Free Energy 0.360583 Eh
Sum of electronic and zero-point Energies -1235.173935 Eh
Sum of electronic and thermal Energies -1235.151473 Eh
Sum of electronic and thermal Enthalpies -1235.150528 Eh
Sum of electronic and thermal Free Energies -1235.226716 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0881 0.0441 -0.0132 2.0886

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.0834 -161.5173 -159.6575 13.2144 14.9668 8.4567

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