GENERAL INFO

Title: 000293548
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190564
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H14F6N4O5
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: -1810.09146378 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6978 4.5074 2.4071 7.6535

Quadrupole moment

XX YY ZZ XY XZ YZ
-228.6016 -190.4333 -177.2359 13.0843 0.2624 -1.1870

JOB |

Energies

Energy Value Units
SCF Done: -1810.09136999 Eh
Zero-point correction 0.302959 Eh
Thermal correction to Energy 0.330169 Eh
Thermal correction to Enthalpy 0.331113 Eh
Thermal correction to Gibbs Free Energy 0.243664 Eh
Sum of electronic and zero-point Energies -1809.788410 Eh
Sum of electronic and thermal Energies -1809.761201 Eh
Sum of electronic and thermal Enthalpies -1809.760257 Eh
Sum of electronic and thermal Free Energies -1809.847706 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7890 4.8044 1.4083 7.6536

Quadrupole moment

XX YY ZZ XY XZ YZ
-230.0086 -189.7831 -177.4177 12.5345 2.1249 -0.7760

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