GENERAL INFO

Title: 000278849
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174765
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H9F3N4O
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: -1321.63784229 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7298 -5.8691 -0.0015 6.9539

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.5294 -142.6911 -156.3222 6.4050 0.0000 -0.0086

JOB |

Energies

Energy Value Units
SCF Done: -1321.63784299 Eh
Zero-point correction 0.242516 Eh
Thermal correction to Energy 0.262326 Eh
Thermal correction to Enthalpy 0.263271 Eh
Thermal correction to Gibbs Free Energy 0.192219 Eh
Sum of electronic and zero-point Energies -1321.395327 Eh
Sum of electronic and thermal Energies -1321.375517 Eh
Sum of electronic and thermal Enthalpies -1321.374572 Eh
Sum of electronic and thermal Free Energies -1321.445624 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7194 5.8757 0.0015 6.9539

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.2064 -142.2784 -156.3222 -5.2363 0.0002 -0.0085

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