GENERAL INFO

Title: 000284126
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180356
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H18F12N3O4P3
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: -3457.02023172 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9578 -0.5966 4.6391 6.8159

Quadrupole moment

XX YY ZZ XY XZ YZ
-264.6292 -262.9655 -247.5342 3.9590 -9.3606 -8.2372

JOB |

Energies

Energy Value Units
SCF Done: -3457.02042723 Eh
Zero-point correction 0.377745 Eh
Thermal correction to Energy 0.420360 Eh
Thermal correction to Enthalpy 0.421305 Eh
Thermal correction to Gibbs Free Energy 0.293720 Eh
Sum of electronic and zero-point Energies -3456.642683 Eh
Sum of electronic and thermal Energies -3456.600067 Eh
Sum of electronic and thermal Enthalpies -3456.599123 Eh
Sum of electronic and thermal Free Energies -3456.726707 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2723 -6.3011 -2.2668 6.8163

Quadrupole moment

XX YY ZZ XY XZ YZ
-264.9636 -254.3293 -253.7957 -6.2730 -4.7902 12.9684

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