GENERAL INFO

Title: 000128241
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66213
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 24 F 1 N 1 O 3
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: -1155.25017605 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2238 0.2482 2.1537 3.1057

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.5203 -143.9075 -150.8126 -5.6066 2.9871 -3.3260

JOB |

Energies

Energy Value Units
SCF Done: -1155.25011136 Eh
Zero-point correction 0.403678 Eh
Thermal correction to Energy 0.425103 Eh
Thermal correction to Enthalpy 0.426047 Eh
Thermal correction to Gibbs Free Energy 0.354583 Eh
Sum of electronic and zero-point Energies -1154.846433 Eh
Sum of electronic and thermal Energies -1154.825009 Eh
Sum of electronic and thermal Enthalpies -1154.824065 Eh
Sum of electronic and thermal Free Energies -1154.895528 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1810 0.7061 2.0954 3.1058

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.5573 -145.3181 -151.8549 -6.9023 -2.0238 0.8795

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