GENERAL INFO

Title: 000281300
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175968
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H7BrF6O3S
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: -1657.92733413 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6250 -0.8145 0.4089 3.7378

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.2832 -147.3647 -142.0295 9.1045 -5.7873 4.2430

JOB |

Energies

Energy Value Units
SCF Done: -1657.92748998 Eh
Zero-point correction 0.164303 Eh
Thermal correction to Energy 0.187016 Eh
Thermal correction to Enthalpy 0.187961 Eh
Thermal correction to Gibbs Free Energy 0.108560 Eh
Sum of electronic and zero-point Energies -1657.763187 Eh
Sum of electronic and thermal Energies -1657.740474 Eh
Sum of electronic and thermal Enthalpies -1657.739529 Eh
Sum of electronic and thermal Free Energies -1657.818930 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4611 1.3718 -0.3370 3.7383

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.1025 -151.7387 -140.0694 -8.4188 1.3556 2.0595

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