GENERAL INFO

Title: 000267966
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192521
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H15F3NO2PS
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: -1670.99315244 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2770 -1.7073 1.5708 2.6482

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.5955 -116.9584 -122.4462 3.8781 -18.1854 -5.4330

JOB |

Energies

Energy Value Units
SCF Done: -1670.99298514 Eh
Zero-point correction 0.250063 Eh
Thermal correction to Energy 0.270041 Eh
Thermal correction to Enthalpy 0.270985 Eh
Thermal correction to Gibbs Free Energy 0.198234 Eh
Sum of electronic and zero-point Energies -1670.742922 Eh
Sum of electronic and thermal Energies -1670.722944 Eh
Sum of electronic and thermal Enthalpies -1670.722000 Eh
Sum of electronic and thermal Free Energies -1670.794751 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3869 -2.2146 -0.4232 2.6471

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.2205 -113.5942 -120.9906 -11.5565 -11.9464 3.1887

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