GENERAL INFO

Title: 000129536
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67141
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 23 F 1 N 4 O 3
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: -1280.72720328 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.3159 -5.2490 -0.0602 10.6931

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.7051 -161.8454 -156.2659 1.8245 -0.8285 1.6122

JOB |

Energies

Energy Value Units
SCF Done: -1280.72720135 Eh
Zero-point correction 0.397821 Eh
Thermal correction to Energy 0.423984 Eh
Thermal correction to Enthalpy 0.424928 Eh
Thermal correction to Gibbs Free Energy 0.339986 Eh
Sum of electronic and zero-point Energies -1280.329381 Eh
Sum of electronic and thermal Energies -1280.303218 Eh
Sum of electronic and thermal Enthalpies -1280.302273 Eh
Sum of electronic and thermal Free Energies -1280.387216 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.3546 5.1797 -0.0569 10.6931

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.9051 -161.8889 -156.3503 -2.8506 0.8378 1.7167

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