GENERAL INFO

Title: 000272905
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170948
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H16F4N4O7
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: -1800.31460259 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.5328 3.7085 1.1626 8.4763

Quadrupole moment

XX YY ZZ XY XZ YZ
-218.5069 -191.2134 -177.0889 0.4085 6.1862 6.6770

JOB |

Energies

Energy Value Units
SCF Done: -1800.31458691 Eh
Zero-point correction 0.329910 Eh
Thermal correction to Energy 0.360630 Eh
Thermal correction to Enthalpy 0.361574 Eh
Thermal correction to Gibbs Free Energy 0.260697 Eh
Sum of electronic and zero-point Energies -1799.984677 Eh
Sum of electronic and thermal Energies -1799.953957 Eh
Sum of electronic and thermal Enthalpies -1799.953012 Eh
Sum of electronic and thermal Free Energies -1800.053889 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.9272 -1.6854 2.4804 8.4755

Quadrupole moment

XX YY ZZ XY XZ YZ
-217.4611 -173.2814 -194.5013 0.1502 -3.2474 0.4144

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