GENERAL INFO

Title: 000146801
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78560
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 26 F 1 N 1 O 4
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: -1383.90369071 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5769 1.5080 -0.6986 3.9441

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.2511 -176.4414 -179.8217 11.6823 7.4062 7.9876

JOB |

Energies

Energy Value Units
SCF Done: -1383.90361964 Eh
Zero-point correction 0.447037 Eh
Thermal correction to Energy 0.476341 Eh
Thermal correction to Enthalpy 0.477285 Eh
Thermal correction to Gibbs Free Energy 0.385829 Eh
Sum of electronic and zero-point Energies -1383.456582 Eh
Sum of electronic and thermal Energies -1383.427279 Eh
Sum of electronic and thermal Enthalpies -1383.426335 Eh
Sum of electronic and thermal Free Energies -1383.517790 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6269 1.3361 -0.7841 3.9439

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.0858 -175.9118 -181.2203 11.6941 6.6806 7.6975

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