GENERAL INFO

Title: 000298190
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188687
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C28H18F8N4
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: -2093.01644466 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 1.2608 0.0001 1.2608

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.2074 -230.9987 -222.6295 -0.0015 31.3646 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -2093.01644335 Eh
Zero-point correction 0.399702 Eh
Thermal correction to Energy 0.436393 Eh
Thermal correction to Enthalpy 0.437337 Eh
Thermal correction to Gibbs Free Energy 0.325553 Eh
Sum of electronic and zero-point Energies -2092.616742 Eh
Sum of electronic and thermal Energies -2092.580050 Eh
Sum of electronic and thermal Enthalpies -2092.579106 Eh
Sum of electronic and thermal Free Energies -2092.690890 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 1.2609 1.2609

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.5540 -222.2830 -230.8224 -31.7982 0.0001 -0.0002

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