GENERAL INFO

Title: 000197338
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117131
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 25 F 1 N 4 O 4
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: -1395.09485529 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1100 4.1845 0.7095 8.2805

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.0068 -164.6417 -161.6876 -8.2480 6.5930 -1.9541

JOB |

Energies

Energy Value Units
SCF Done: -1395.09489184 Eh
Zero-point correction 0.430299 Eh
Thermal correction to Energy 0.459068 Eh
Thermal correction to Enthalpy 0.460013 Eh
Thermal correction to Gibbs Free Energy 0.370335 Eh
Sum of electronic and zero-point Energies -1394.664593 Eh
Sum of electronic and thermal Energies -1394.635824 Eh
Sum of electronic and thermal Enthalpies -1394.634879 Eh
Sum of electronic and thermal Free Energies -1394.724557 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.2709 3.9411 0.4017 8.2800

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.5777 -165.2221 -160.5417 6.1750 9.2916 0.7493

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