GENERAL INFO

Title: 000276091
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172912
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H15F6O3PS
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: -1990.66190354 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6655 2.9760 -2.3884 3.8735

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.4430 -143.9142 -141.3620 -8.7753 10.3938 7.0230

JOB |

Energies

Energy Value Units
SCF Done: -1990.66184508 Eh
Zero-point correction 0.254246 Eh
Thermal correction to Energy 0.280648 Eh
Thermal correction to Enthalpy 0.281592 Eh
Thermal correction to Gibbs Free Energy 0.193626 Eh
Sum of electronic and zero-point Energies -1990.407600 Eh
Sum of electronic and thermal Energies -1990.381197 Eh
Sum of electronic and thermal Enthalpies -1990.380253 Eh
Sum of electronic and thermal Free Energies -1990.468220 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0752 3.8413 0.4963 3.8739

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.8598 -152.9008 -136.1648 9.3548 -0.4532 -2.8330

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