GENERAL INFO

Title: 000106192
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86483
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 11 F 9 N 1 O 6 P 1 S 1
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: -2453.31103756 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4183 0.1198 -1.4192 2.8065

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.6624 -163.2845 -163.7409 17.5856 -5.8600 -0.8706

JOB |

Energies

Energy Value Units
SCF Done: -2453.31103288 Eh
Zero-point correction 0.214054 Eh
Thermal correction to Energy 0.245178 Eh
Thermal correction to Enthalpy 0.246122 Eh
Thermal correction to Gibbs Free Energy 0.147359 Eh
Sum of electronic and zero-point Energies -2453.096979 Eh
Sum of electronic and thermal Energies -2453.065855 Eh
Sum of electronic and thermal Enthalpies -2453.064911 Eh
Sum of electronic and thermal Free Energies -2453.163674 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4213 0.0600 1.4180 2.8066

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.4609 -163.3858 -163.7024 -17.2886 -6.8835 0.9431

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