GENERAL INFO

Title: 000266250
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166004
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H8F10N6
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: -2167.53560066 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0020 1.0388 -0.0112 1.0389

Quadrupole moment

XX YY ZZ XY XZ YZ
-260.6767 -223.0120 -210.4610 0.0373 10.4578 0.1337

JOB |

Energies

Energy Value Units
SCF Done: -2167.53564106 Eh
Zero-point correction 0.271029 Eh
Thermal correction to Energy 0.303660 Eh
Thermal correction to Enthalpy 0.304604 Eh
Thermal correction to Gibbs Free Energy 0.203043 Eh
Sum of electronic and zero-point Energies -2167.264612 Eh
Sum of electronic and thermal Energies -2167.231981 Eh
Sum of electronic and thermal Enthalpies -2167.231037 Eh
Sum of electronic and thermal Free Energies -2167.332598 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -1.0379 -0.0018 1.0379

Quadrupole moment

XX YY ZZ XY XZ YZ
-262.7700 -221.4430 -208.3702 0.0019 0.0663 -0.0081

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