GENERAL INFO

Title: 000281563
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191874
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C26H18F2N2
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: -1309.10635105 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -5.1570 0.0025 5.1570

Quadrupole moment

XX YY ZZ XY XZ YZ
-216.3764 -172.3769 -153.0581 0.0077 15.4515 0.0115

JOB |

Energies

Energy Value Units
SCF Done: -1309.10635864 Eh
Zero-point correction 0.365417 Eh
Thermal correction to Energy 0.388945 Eh
Thermal correction to Enthalpy 0.389889 Eh
Thermal correction to Gibbs Free Energy 0.309980 Eh
Sum of electronic and zero-point Energies -1308.740942 Eh
Sum of electronic and thermal Energies -1308.717414 Eh
Sum of electronic and thermal Enthalpies -1308.716470 Eh
Sum of electronic and thermal Free Energies -1308.796378 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 5.1571 0.0001 5.1571

Quadrupole moment

XX YY ZZ XY XZ YZ
-215.9071 -171.5801 -153.5278 0.0012 -16.3805 -0.0008

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