GENERAL INFO

Title: 000282801
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177738
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H20F2N8O5
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: -1785.86087589 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9311 2.1379 -2.3703 5.0638

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.8601 -189.6771 -208.0853 2.3366 -39.1592 -2.6576

JOB |

Energies

Energy Value Units
SCF Done: -1785.86079422 Eh
Zero-point correction 0.402328 Eh
Thermal correction to Energy 0.434688 Eh
Thermal correction to Enthalpy 0.435632 Eh
Thermal correction to Gibbs Free Energy 0.332986 Eh
Sum of electronic and zero-point Energies -1785.458466 Eh
Sum of electronic and thermal Energies -1785.426106 Eh
Sum of electronic and thermal Enthalpies -1785.425162 Eh
Sum of electronic and thermal Free Energies -1785.527809 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2297 -2.6909 -2.8215 5.0629

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.0424 -189.3777 -217.9537 -2.8440 27.7067 -2.1673

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