GENERAL INFO

Title: 000057347
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36025
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 26 F 1 N 3 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: -1417.11234604 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2797 -0.7829 -3.4564 3.7679

Quadrupole moment

XX YY ZZ XY XZ YZ
-230.2340 -160.0022 -173.3013 -14.4583 10.7232 -9.3742

JOB |

Energies

Energy Value Units
SCF Done: -1417.11235002 Eh
Zero-point correction 0.450634 Eh
Thermal correction to Energy 0.478613 Eh
Thermal correction to Enthalpy 0.479557 Eh
Thermal correction to Gibbs Free Energy 0.387408 Eh
Sum of electronic and zero-point Energies -1416.661716 Eh
Sum of electronic and thermal Energies -1416.633737 Eh
Sum of electronic and thermal Enthalpies -1416.632793 Eh
Sum of electronic and thermal Free Energies -1416.724942 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2872 0.0617 -3.5411 3.7683

Quadrupole moment

XX YY ZZ XY XZ YZ
-229.5479 -156.8345 -177.0664 -17.7521 7.2941 -5.2847

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