GENERAL INFO

Title: 000163995
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100753
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 21 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: -1241.49307650 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.8753 6.6480 1.0265 10.3571

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.9884 -155.1740 -153.6411 1.0864 -2.4499 -1.5018

JOB |

Energies

Energy Value Units
SCF Done: -1241.49306854 Eh
Zero-point correction 0.371928 Eh
Thermal correction to Energy 0.395346 Eh
Thermal correction to Enthalpy 0.396290 Eh
Thermal correction to Gibbs Free Energy 0.319117 Eh
Sum of electronic and zero-point Energies -1241.121140 Eh
Sum of electronic and thermal Energies -1241.097723 Eh
Sum of electronic and thermal Enthalpies -1241.096779 Eh
Sum of electronic and thermal Free Energies -1241.173951 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.8651 6.6538 1.0669 10.3572

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.7426 -155.7604 -153.4679 1.6770 -2.8605 -1.2763

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