GENERAL INFO

Title: 000090507
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57455
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 8 F 17 N 1 O 3 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: -2797.09677016 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0147 0.8805 3.4102 7.8493

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.4789 -200.1454 -200.5489 12.6661 14.7491 5.3185

JOB |

Energies

Energy Value Units
SCF Done: -2797.09673342 Eh
Zero-point correction 0.208000 Eh
Thermal correction to Energy 0.244411 Eh
Thermal correction to Enthalpy 0.245355 Eh
Thermal correction to Gibbs Free Energy 0.135776 Eh
Sum of electronic and zero-point Energies -2796.888733 Eh
Sum of electronic and thermal Energies -2796.852323 Eh
Sum of electronic and thermal Enthalpies -2796.851379 Eh
Sum of electronic and thermal Free Energies -2796.960957 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.1227 -0.4490 3.2678 7.8494

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.4286 -201.4970 -201.0512 7.9446 -13.7184 -4.0251

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