GENERAL INFO

Title: 000218652
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129390
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H26FN3O4
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: -1417.03216709 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8053 6.6899 0.1633 7.2561

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.5278 -192.0355 -176.6975 -16.2897 5.8948 4.7108

JOB |

Energies

Energy Value Units
SCF Done: -1417.03214399 Eh
Zero-point correction 0.448005 Eh
Thermal correction to Energy 0.476313 Eh
Thermal correction to Enthalpy 0.477257 Eh
Thermal correction to Gibbs Free Energy 0.381239 Eh
Sum of electronic and zero-point Energies -1416.584139 Eh
Sum of electronic and thermal Energies -1416.555831 Eh
Sum of electronic and thermal Enthalpies -1416.554887 Eh
Sum of electronic and thermal Free Energies -1416.650905 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7600 -6.7069 -0.2311 7.2563

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.6642 -191.7337 -177.1320 -15.9698 -7.0650 -5.4033

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