GENERAL INFO

Title: 000236829
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146674
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H13F2NO6
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: -1245.65403730 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1012 4.0017 -1.1370 4.6606

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.0596 -123.5062 -130.0268 8.7362 1.0094 -5.0575

JOB |

Energies

Energy Value Units
SCF Done: -1245.65404875 Eh
Zero-point correction 0.254410 Eh
Thermal correction to Energy 0.277363 Eh
Thermal correction to Enthalpy 0.278307 Eh
Thermal correction to Gibbs Free Energy 0.198459 Eh
Sum of electronic and zero-point Energies -1245.399639 Eh
Sum of electronic and thermal Energies -1245.376686 Eh
Sum of electronic and thermal Enthalpies -1245.375741 Eh
Sum of electronic and thermal Free Energies -1245.455590 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9204 2.7188 3.2627 4.6610

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.0972 -125.2794 -130.3184 2.7969 8.4031 5.2960

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