GENERAL INFO

Title: 000262122
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168691
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H20F2N6O4
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: -1296.75108623 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0003 -0.7098 -0.0009 0.7098

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.4017 -138.3612 -166.0447 -0.0106 11.2773 0.0159

JOB |

Energies

Energy Value Units
SCF Done: -1296.75108869 Eh
Zero-point correction 0.343000 Eh
Thermal correction to Energy 0.367668 Eh
Thermal correction to Enthalpy 0.368612 Eh
Thermal correction to Gibbs Free Energy 0.284305 Eh
Sum of electronic and zero-point Energies -1296.408089 Eh
Sum of electronic and thermal Energies -1296.383421 Eh
Sum of electronic and thermal Enthalpies -1296.382477 Eh
Sum of electronic and thermal Free Energies -1296.466784 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0003 0.0005 -0.7099 0.7099

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.0482 -165.4013 -138.3650 -12.2347 -0.0046 -0.0006

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