GENERAL INFO

Title: 000131585
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75127
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 26 F 1 N 3 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: -1304.95146444 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3019 1.2581 1.3383 4.6776

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.6354 -163.8602 -172.7044 6.4837 6.0912 5.1258

JOB |

Energies

Energy Value Units
SCF Done: -1304.95142572 Eh
Zero-point correction 0.447892 Eh
Thermal correction to Energy 0.473441 Eh
Thermal correction to Enthalpy 0.474385 Eh
Thermal correction to Gibbs Free Energy 0.389454 Eh
Sum of electronic and zero-point Energies -1304.503534 Eh
Sum of electronic and thermal Energies -1304.477985 Eh
Sum of electronic and thermal Enthalpies -1304.477040 Eh
Sum of electronic and thermal Free Energies -1304.561972 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3220 -0.9869 1.4893 4.6767

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.5432 -164.7646 -171.6805 5.7867 -6.6024 -6.0271

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