GENERAL INFO

Title: 000195095
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118768
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 16 F 2 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: -1376.28002376 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0572 4.6860 0.3892 7.6681

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.0047 -181.2590 -160.8770 -0.6695 10.2939 1.8023

JOB |

Energies

Energy Value Units
SCF Done: -1376.28011248 Eh
Zero-point correction 0.324982 Eh
Thermal correction to Energy 0.348720 Eh
Thermal correction to Enthalpy 0.349664 Eh
Thermal correction to Gibbs Free Energy 0.269880 Eh
Sum of electronic and zero-point Energies -1375.955130 Eh
Sum of electronic and thermal Energies -1375.931393 Eh
Sum of electronic and thermal Enthalpies -1375.930448 Eh
Sum of electronic and thermal Free Energies -1376.010233 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4936 4.0732 0.2015 7.6680

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.8677 -181.3355 -156.8114 -1.4439 11.8536 -0.2834

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