GENERAL INFO

Title: 000148061
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80513
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 29 F 1 N 2 O 2
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: -1251.93517563 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.8276 3.3726 -0.5489 7.6349

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.4031 -157.7105 -168.6295 -8.1999 -1.5158 12.6073

JOB |

Energies

Energy Value Units
SCF Done: -1251.93512192 Eh
Zero-point correction 0.468343 Eh
Thermal correction to Energy 0.497851 Eh
Thermal correction to Enthalpy 0.498796 Eh
Thermal correction to Gibbs Free Energy 0.404611 Eh
Sum of electronic and zero-point Energies -1251.466779 Eh
Sum of electronic and thermal Energies -1251.437271 Eh
Sum of electronic and thermal Enthalpies -1251.436326 Eh
Sum of electronic and thermal Free Energies -1251.530511 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0122 2.9753 -0.5121 7.6345

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.8305 -154.3792 -171.6369 -10.1336 2.6716 10.4116

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