GENERAL INFO

Title: 000042412
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31966
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 29 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: -1214.92365816 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3964 -1.2647 2.1897 2.8886

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.2206 -166.7634 -164.7309 3.6670 -0.5635 -9.8665

JOB |

Energies

Energy Value Units
SCF Done: -1214.92343732 Eh
Zero-point correction 0.478383 Eh
Thermal correction to Energy 0.504047 Eh
Thermal correction to Enthalpy 0.504991 Eh
Thermal correction to Gibbs Free Energy 0.417009 Eh
Sum of electronic and zero-point Energies -1214.445054 Eh
Sum of electronic and thermal Energies -1214.419391 Eh
Sum of electronic and thermal Enthalpies -1214.418446 Eh
Sum of electronic and thermal Free Energies -1214.506428 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3447 -0.6995 -2.4593 2.8889

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.3125 -171.0651 -160.6136 -3.6124 -1.8449 8.1578

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