GENERAL INFO

Title: 000053784
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35143
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 26 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: -1236.77961422 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0457 -0.5152 -0.1289 2.1135

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.1733 -166.0856 -155.3428 -4.6925 -15.6134 9.1969

JOB |

Energies

Energy Value Units
SCF Done: -1236.77959950 Eh
Zero-point correction 0.433130 Eh
Thermal correction to Energy 0.458354 Eh
Thermal correction to Enthalpy 0.459299 Eh
Thermal correction to Gibbs Free Energy 0.376539 Eh
Sum of electronic and zero-point Energies -1236.346469 Eh
Sum of electronic and thermal Energies -1236.321245 Eh
Sum of electronic and thermal Enthalpies -1236.320301 Eh
Sum of electronic and thermal Free Energies -1236.403060 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0836 0.3511 0.0460 2.1135

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.7508 -166.4074 -156.9880 6.7951 16.9764 8.0197

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