GENERAL INFO

Title: 000117368
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89583
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 25 F 1 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: -1136.41691439 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4272 -2.0000 -0.6479 2.1453

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.8038 -143.1488 -162.8022 12.9524 0.9270 9.4324

JOB |

Energies

Energy Value Units
SCF Done: -1136.41685601 Eh
Zero-point correction 0.421922 Eh
Thermal correction to Energy 0.445112 Eh
Thermal correction to Enthalpy 0.446056 Eh
Thermal correction to Gibbs Free Energy 0.364823 Eh
Sum of electronic and zero-point Energies -1135.994934 Eh
Sum of electronic and thermal Energies -1135.971744 Eh
Sum of electronic and thermal Enthalpies -1135.970800 Eh
Sum of electronic and thermal Free Energies -1136.052033 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4140 -1.2770 -1.6729 2.1449

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.9184 -157.8563 -147.6362 10.1315 8.1459 12.7894

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