GENERAL INFO

Title: 000269900
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174075
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H20F3NO10
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: -1726.30430938 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8035 0.8496 -4.9544 6.9528

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.0829 -152.2799 -174.2243 -7.3466 -4.1855 0.9873

JOB |

Energies

Energy Value Units
SCF Done: -1726.30435897 Eh
Zero-point correction 0.361402 Eh
Thermal correction to Energy 0.393510 Eh
Thermal correction to Enthalpy 0.394454 Eh
Thermal correction to Gibbs Free Energy 0.291517 Eh
Sum of electronic and zero-point Energies -1725.942956 Eh
Sum of electronic and thermal Energies -1725.910849 Eh
Sum of electronic and thermal Enthalpies -1725.909905 Eh
Sum of electronic and thermal Free Energies -1726.012842 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5464 -3.9082 3.5208 6.9527

Quadrupole moment

XX YY ZZ XY XZ YZ
-194.6043 -156.6149 -171.8777 -13.3787 -3.0377 4.8702

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