GENERAL INFO

Title: 000292971
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191006
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H12F2N4O8
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: -1635.14501861 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1290 0.0724 -2.8896 2.8934

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.6878 -175.6441 -174.6835 0.5673 -1.2236 -0.3898

JOB |

Energies

Energy Value Units
SCF Done: -1635.14501207 Eh
Zero-point correction 0.273795 Eh
Thermal correction to Energy 0.303114 Eh
Thermal correction to Enthalpy 0.304058 Eh
Thermal correction to Gibbs Free Energy 0.211127 Eh
Sum of electronic and zero-point Energies -1634.871217 Eh
Sum of electronic and thermal Energies -1634.841898 Eh
Sum of electronic and thermal Enthalpies -1634.840954 Eh
Sum of electronic and thermal Free Energies -1634.933885 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1135 -2.8793 -0.2681 2.8940

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.6842 -174.6922 -175.6067 -1.0770 -0.8581 0.4368

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