GENERAL INFO

Title: 000172296
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107847
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 25 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: -1328.12926403 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2880 -2.3925 0.7889 5.8575

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.3798 -177.5220 -176.9032 6.3461 7.4626 1.6574

JOB |

Energies

Energy Value Units
SCF Done: -1328.12926543 Eh
Zero-point correction 0.485952 Eh
Thermal correction to Energy 0.513658 Eh
Thermal correction to Enthalpy 0.514602 Eh
Thermal correction to Gibbs Free Energy 0.423497 Eh
Sum of electronic and zero-point Energies -1327.643313 Eh
Sum of electronic and thermal Energies -1327.615608 Eh
Sum of electronic and thermal Enthalpies -1327.614664 Eh
Sum of electronic and thermal Free Energies -1327.705768 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5716 -1.6913 0.6360 5.8573

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.2547 -178.8032 -176.3781 2.7431 8.4872 0.8973

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