GENERAL INFO

Title: 000038594
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24852
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 28 F 1 N 1 O 5
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: -1422.07567939 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8756 -2.2918 -0.9173 3.1003

Quadrupole moment

XX YY ZZ XY XZ YZ
-211.9018 -153.2880 -165.9251 11.9318 -3.7893 -5.3086

JOB |

Energies

Energy Value Units
SCF Done: -1422.07558487 Eh
Zero-point correction 0.465891 Eh
Thermal correction to Energy 0.496371 Eh
Thermal correction to Enthalpy 0.497315 Eh
Thermal correction to Gibbs Free Energy 0.401414 Eh
Sum of electronic and zero-point Energies -1421.609694 Eh
Sum of electronic and thermal Energies -1421.579214 Eh
Sum of electronic and thermal Enthalpies -1421.578269 Eh
Sum of electronic and thermal Free Energies -1421.674171 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0291 -2.2247 0.7396 3.1005

Quadrupole moment

XX YY ZZ XY XZ YZ
-208.8856 -157.4766 -165.2851 -16.1283 -8.9451 5.2691

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