GENERAL INFO

Title: 000054385
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34831
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 26 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: -1366.16961952 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2631 -2.7645 0.5769 3.6189

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.1389 -191.4106 -179.6727 9.5717 4.0293 -4.4378

JOB |

Energies

Energy Value Units
SCF Done: -1366.16956519 Eh
Zero-point correction 0.492275 Eh
Thermal correction to Energy 0.520625 Eh
Thermal correction to Enthalpy 0.521570 Eh
Thermal correction to Gibbs Free Energy 0.431259 Eh
Sum of electronic and zero-point Energies -1365.677290 Eh
Sum of electronic and thermal Energies -1365.648940 Eh
Sum of electronic and thermal Enthalpies -1365.647996 Eh
Sum of electronic and thermal Free Energies -1365.738306 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2733 2.7189 0.7345 3.6193

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.3139 -192.0041 -179.2506 9.9261 -3.4390 3.6272

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