GENERAL INFO

Title: 000298209
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188697
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C28F16N2O4
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: -3071.56188533 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.6448 0.0017 0.6448

Quadrupole moment

XX YY ZZ XY XZ YZ
-314.5896 -277.8513 -306.1922 0.0089 -1.7579 0.0745

JOB |

Energies

Energy Value Units
SCF Done: -3071.56188638 Eh
Zero-point correction 0.230619 Eh
Thermal correction to Energy 0.272761 Eh
Thermal correction to Enthalpy 0.273705 Eh
Thermal correction to Gibbs Free Energy 0.150869 Eh
Sum of electronic and zero-point Energies -3071.331267 Eh
Sum of electronic and thermal Energies -3071.289125 Eh
Sum of electronic and thermal Enthalpies -3071.288181 Eh
Sum of electronic and thermal Free Energies -3071.411018 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 0.0001 -0.6448 0.6448

Quadrupole moment

XX YY ZZ XY XZ YZ
-314.5433 -306.2369 -277.8373 -1.8610 -0.0005 -0.0010

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