GENERAL INFO

Title: 000280582
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176526
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H15FN2
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: -1055.35489048 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3136 1.9616 -0.0004 6.6113

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.4726 -133.7993 -142.1781 -5.4702 -0.0081 -0.0042

JOB |

Energies

Energy Value Units
SCF Done: -1055.35488903 Eh
Zero-point correction 0.306029 Eh
Thermal correction to Energy 0.324388 Eh
Thermal correction to Enthalpy 0.325332 Eh
Thermal correction to Gibbs Free Energy 0.259494 Eh
Sum of electronic and zero-point Energies -1055.048860 Eh
Sum of electronic and thermal Energies -1055.030501 Eh
Sum of electronic and thermal Enthalpies -1055.029557 Eh
Sum of electronic and thermal Free Energies -1055.095395 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4503 1.4486 -0.0004 6.6110

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.3177 -134.6872 -142.1780 -6.1249 -0.0078 -0.0048

Report data Creative Commons License
This HTML file Creative Commons License