GENERAL INFO

Title: 000051633
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32229
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 25 F 1 N 4 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: -1283.86835958 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1943 5.0738 -1.9996 5.4570

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.7795 -149.5567 -181.0379 1.8132 12.1312 -0.8700

JOB |

Energies

Energy Value Units
SCF Done: -1283.86825221 Eh
Zero-point correction 0.439849 Eh
Thermal correction to Energy 0.464930 Eh
Thermal correction to Enthalpy 0.465874 Eh
Thermal correction to Gibbs Free Energy 0.381140 Eh
Sum of electronic and zero-point Energies -1283.428404 Eh
Sum of electronic and thermal Energies -1283.403323 Eh
Sum of electronic and thermal Enthalpies -1283.402378 Eh
Sum of electronic and thermal Free Energies -1283.487112 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2453 -5.2634 -1.4197 5.4571

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.5723 -149.8446 -180.9641 1.2332 -12.1459 -2.4835

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