GENERAL INFO

Title: 000246536
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149714
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H10F3NO4
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: -1231.25966346 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7415 -5.1519 2.3703 6.2989

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.5009 -131.2758 -130.2041 4.4561 9.2391 6.2222

JOB |

Energies

Energy Value Units
SCF Done: -1231.25967595 Eh
Zero-point correction 0.221850 Eh
Thermal correction to Energy 0.242290 Eh
Thermal correction to Enthalpy 0.243234 Eh
Thermal correction to Gibbs Free Energy 0.169891 Eh
Sum of electronic and zero-point Energies -1231.037826 Eh
Sum of electronic and thermal Energies -1231.017386 Eh
Sum of electronic and thermal Enthalpies -1231.016442 Eh
Sum of electronic and thermal Free Energies -1231.089785 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4281 -5.5598 -1.6967 6.2997

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.7799 -131.9854 -129.0325 -2.6884 9.6496 -6.6671

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