GENERAL INFO

Title: 000059750
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37583
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 23 F 1 N 4 O 2
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: -1167.52083171 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5686 -0.6718 -0.2911 1.7310

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.1881 -144.5104 -157.3144 8.6074 -8.0789 -3.4861

JOB |

Energies

Energy Value Units
SCF Done: -1167.52078175 Eh
Zero-point correction 0.384960 Eh
Thermal correction to Energy 0.411080 Eh
Thermal correction to Enthalpy 0.412024 Eh
Thermal correction to Gibbs Free Energy 0.325085 Eh
Sum of electronic and zero-point Energies -1167.135822 Eh
Sum of electronic and thermal Energies -1167.109702 Eh
Sum of electronic and thermal Enthalpies -1167.108758 Eh
Sum of electronic and thermal Free Energies -1167.195697 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6442 -0.4914 0.2266 1.7310

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.6463 -149.7577 -148.9252 -0.4623 -16.0216 -5.3673

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