GENERAL INFO

Title: 000213019
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125080
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H16FN7
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: -1329.33655826 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3658 4.4099 -3.0360 5.3664

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.2571 -153.1262 -169.7057 -12.1193 -5.0766 2.0402

JOB |

Energies

Energy Value Units
SCF Done: -1329.33657719 Eh
Zero-point correction 0.342903 Eh
Thermal correction to Energy 0.366636 Eh
Thermal correction to Enthalpy 0.367580 Eh
Thermal correction to Gibbs Free Energy 0.286032 Eh
Sum of electronic and zero-point Energies -1328.993674 Eh
Sum of electronic and thermal Energies -1328.969941 Eh
Sum of electronic and thermal Enthalpies -1328.968997 Eh
Sum of electronic and thermal Free Energies -1329.050545 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2244 4.3314 3.1602 5.3663

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.5420 -153.5010 -169.7965 12.9876 -4.6567 -1.3772

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